ECS Meeting Abstracts最新文献

{"title":"Accelerated Stress Testing of Solid Oxide Electrolysis Cells in a Symmetric Steam-Rich Atmosphere","authors":"Christian Rose, Luca Mastropasqua, Jack Brouwer","doi":"10.1149/ma2023-0154187mtgabs","DOIUrl":"https://doi.org/10.1149/ma2023-0154187mtgabs","url":null,"abstract":"Temperature, current density, steam utilization variability, and local steam starvation or excess may cause diverse degradation processes to occur in solid oxide electrolysis cells. Typical degradation mechanisms for SOEC with nickel-based fuel electrode materials include nickel migration/evaporation and agglomeration, which may lead to reduced active sites at the triple-phase boundary. However, the phenomenological cause of such degradation mechanisms is still actively debated, making the selection of a durable fuel electrode material challenging. It is desirable to understand the process by which these phenomena occur not only to minimize it, but to intentionally induce it to develop accelerated stress test protocols for cell lifetime prognostics. The degradation of solid oxide electrolyzers has been reported to be accelerated by certain stressful operating conditions. Brisse and Mocotuguy conducted a review of the degradation mechanisms of solid oxide button cells; they reported that high steam partial pressures can lead to the formation of nickel hydroxide at the cathode, which then diffuse to the surface of YSZ 1 . Sun et al. hypothesize that this is the main mechanism for nickel migration, due to the positive oxidation state of nickel and the direction of the electric potential 2 . Changes in the surface morphology of the fuel electrode due to redox cycle-induced degradation has been reported, showing the dynamics of nickel migration and agglomeration under these conditions 3 . Redox cycling was found to be a destructive test protocol; efforts are currently being made by the group of Daria Vladikova to prevent fracturing of the electrodes and electrolyte during such stressful testing 4 . Königshofer et al. have reported through multiple investigations that protocols inducing operation at high steam conversion rates (>90%) and large current densities (0.8 A/cm 2 ) have been effective at reproducing long-term SOEC voltage degradation 5,6 . The objective of this research is to establish a protocol that will help determine the causes that trigger Ni migration or evaporation, and that will mimic the electrode degradation mechanism to standardize the procedure for comparing the long-term performance of solid oxide electrolysis cells. Symmetric button cells of various fuel electrode chemistries with a diameter of 20 mm (active area 1.23 cm 2 ) are tested under symmetric atmospheres with steam/H 2 blends. The following two accelerated stress tests (AST) protocols are employed: cycling of steam partial pressure and cycling of current density. In the former, the steam molar fraction is varied from 75% to 95% in a 20-minute cycle for at least 400 cycles (i.e., 1,176 h). In the latter protocol, current density is controlled using a galvanodynamic 10-minute long cyclic ramp profile between 0.8 A/cm 2 and 1.5 A/cm 2 at a constant steam molar fraction between 75-95% for at least 800 cycles (i.e., 1,176 h). For all tests, the cells are operated at a con","PeriodicalId":11461,"journal":{"name":"ECS Meeting Abstracts","volume":"127 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135089268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Size-Controlled Synthesis of IrO₂nanoparticles at High Temperatures for the Oxygen Evolution Reaction","authors":"Marko Malinovic, Paul Paciok, Ezra Shanli Koh, Moritz Geuß, Jisik Choi, Philipp Pfeifer, Jan Philipp Hofmann, Daniel Göhl, Marc Heggen, Serhiy Cherevko, Marc Ledendecker","doi":"10.1149/ma2023-01362023mtgabs","DOIUrl":"https://doi.org/10.1149/ma2023-01362023mtgabs","url":null,"abstract":"Polymer electrolyte membrane (PEM) electrolysis is considered to play a vital role in the sustainable energy transition. The efficient generation of hydrogen is largely influenced by the slow rate of the anodic oxygen evolution reaction (OER). Iridium oxide represents one of the most promising catalysts for the electrochemical oxidation of water in an acidic environment. Under harsh operating conditions at the anode, iridium oxide is found to be among the most dissolution-resistant catalysts while offering acceptable OER activity. However, iridium’s limited availability dictates high costs centralizing the research in direction of reducing noble metal content while maintaining favorable electrochemical properties. [1] Designing nanostructured catalyst with an increased surface-to-volume ratio improves the application-oriented mass-specific activity. [2] Hydrous iridium oxide is known for superior OER activity, but for a successful application, drastic dissolution of the catalyst must be addressed by stabilization. This can be achieved by heat treatment to temperatures ≥400ºC with the formation of crystalline order. However, managing to avoid agglomeration of nanoparticles at high temperatures is not trivial, thus, temperature studies on electrochemical stability and activity on similar particle sizes are missing. [3] . Here, we demonstrate how nanoparticles below 10 nm can be obtained at high preparation temperatures up to 800 °C with unprecedented control over particle size and morphology. A detailed understanding of the structural evolution during heating was obtained by in-situ scanning transmission electron microscopy ( in-situ STEM) with locally resolved nanoparticles, high spatial resolution, and chemical specificity. Additionally, changes in surface properties at different temperatures were tracked ex-situ by X-ray photoelectron spectroscopy (XPS), the crystal structure was investigated by X-ray diffraction analysis (XRD), size and morphology were characterized by high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM). The OER activities of synthesized iridium oxide nanoparticles were measured in half-cell measurements at forced convection. The stability was carefully studied by operando flow cell measurements that were coupled to online inductively coupled plasma mass spectrometry. [4] The iridium oxide catalyst calcined at the lowest temperature resulted in outstanding mass-specific activity outperforming the reference iridium oxide catalyst by a factor of 40. By gradual increase in calcination temperatures up to 800 °C, we observe improvement in the durability of the synthesized catalysts, being comparable to the reference catalyst, yet still with notable improvement in catalytic activity. This is the first report to synthesize iridium oxide nanoparticles at high temperatures with preserved size and morphology not exceeding 10 nm and allows for the determination of activity and durability of similarly sized","PeriodicalId":11461,"journal":{"name":"ECS Meeting Abstracts","volume":"19 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135089300","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Improving Gas Diffusion in Solid Oxide Cells Through Laser-Ablated Electrode Supports","authors":"Saahir Ganti-Agrawal, Dalton Cox, Scott A Barnett","doi":"10.1149/ma2023-0154142mtgabs","DOIUrl":"https://doi.org/10.1149/ma2023-0154142mtgabs","url":null,"abstract":"Improving solid oxide cell power density will enable cheaper commercial-scale SOFCs and SOECs. In Ni-YSZ electrode-supported cells, gas diffusion through the electrode support layer can be a major limitation at high H 2 or H 2 O utilization and high temperature. Conventional methods of improving diffusion through the electrode support include increasing the support porosity and reducing the support thickness, but these can reduce the cell’s structural integrity. Freeze casting 1 and 3D printing 2 have also been explored to enhance diffusion. Here we explore cells in which the Ni-YSZ supports have macroscopic channels, produced by laser ablation, that reduce the average gas diffusion length. To test the difference in mass transport through patterned and pristine electrode supports, symmetric electrode-supported Ni-YSZ cells are patterned on one side, which enables comparison of the electrochemical performance of two otherwise identical electrodes (Figure 1a). Cells with varying pattern geometry, pore geometries, Ni/YSZ ratios, and Ni-YSZ particle sizes were created to fully understand how the support layer microstructure and macrostructure affects the cell performance. Patterned and pristine cells were tested together at three temperatures (600C, 700C, and 800C) in a 97%H 2 :3%H 2 O environment, chosen to produce a clear gas diffusion limitation in H 2 O electrolysis. j-V sweeps and electrochemical impedance spectroscopy (EIS) were carried out on each cell at each test condition, and the microstructure of patterned and control supports was characterized through SEM imaging. Upon removing the ohmic portion and fitting the j-V data to Equation 1 (see Figure 1), patterned electrodes consistently demonstrated higher limiting current density and lower mass transport losses than the control (Figure 1c-d). Three-point-bend mechanical testing revealed that the mean flexural fracture strengths of pristine cells and patterned cells are 36.0 ± 11.4 MPa and 33.0 ± 8.9 MPa respectively. Combining the equations for limiting current density with diffusion in a system with prismatic channels, we determined the ratio of the limiting current density for a patterned and pristine electrode using Equation 2 (see Figure). For the cell data shown in Figures 1c-1d, we expect an average 33% increase (with a standard deviation of 3.5%) in limiting current density based on microscopy measurements of channel and support layer thicknesses. In 1c, we see that the limiting current density of the patterned electrode is 32% higher than the pristine electrode, which matches our expectation. Furthermore, the Nyquist plot in Figure 1d demonstrates that patterned symmetric cells have similar impedance to pristine cells in the high-frequency regime with less impedance in the low-frequency regime, which is consistent with our expectations that the patterned cells have reduced mass transport losses with similar ohmic and activation losses. These j-V and EIS results suggest that macrosco","PeriodicalId":11461,"journal":{"name":"ECS Meeting Abstracts","volume":"10 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135089307","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of A-site Deficiency and Ni/Co Ratio in B-site on Electrochemical Performance of (La_0.25Sr_0,25Ca_0.45)_yTi_0.95Ni_0.05-xCo_xO_3- _d Anode","authors":"Indrek Kivi, Priit Moeller, Jaan Aruväli, Gunnar Nurk","doi":"10.1149/ma2023-015480mtgabs","DOIUrl":"https://doi.org/10.1149/ma2023-015480mtgabs","url":null,"abstract":"La 0.25 Sr 0.25 Ca 0.45 TiO 3 - d (LSCT) is a perovskite (ABO 3 ) type mixed ionic-electronic conductive (MIEC) oxide and has been proposed as an electrode material for high temperature fuel cell [1]. This material owing high conductivity, robustness in hydrocarbon fuels and significant amount of attention has been paid to improve the electrochemical activity [1, 2]. Doping of B-site with some d-metal cation (Ni, Co, Mn, V, Mo) has been demonstrated to improve the catalytic activity. One of the advantages of the MIEC conducting scaffold based electrodes is that the catalyst phase on the electrode surface can be kept to a minimum, usually less than 5 wt%, which minimizes any risks of physical damage during redox cycling [2]. In this work, Ni/Co ratio and deficiency of A-site, of (La 0.25 Sr 0.25 Ca 0.45 ) x Ti 0.95 Ni 0.05-y Co y O 3 - d were varied. Electrical as well as electrochemical performance and chemical composition of LSCTNC surface was monitored. The electrochemical measurements of symmetric cells during 100 h tests show that small stochiometric changes in A-site significantly influence the activity and initial degradation rate of the electrode. The chemical and structural changes of the material surface have a key role on the electrochemical performance of the electrode [3]. The electrode materials were analysed using XRD, TOF SIMS and electrochemical methods. XRD and TOF SIMS results for studied electrode powders showed significant dependence of the lattice parameters and electrode surface composition on the perovskite elemental composition. The results from impedance spectroscopy (measured at temperatures from 973 to 1123 K in H 2 environment, at OCV) demonstrate a significant influence of the A-site deficiency and B-site composition on the electrochemical properties of studied electrodes. Robert Price, Mark Cassidy, Jan G. Grolig, Gino Longo, Ueli Weissen, Andreas Mai, John T. S. Irvine, Advanced Energy Materials, 11, 1 (2021). Paul A. Connor, Xiangling Yue, Cristian D. Savaniu, Robert Price, Georgios Triantafyllou, Mark Cassidy, Gwilherm Kerherve, David J. Payne, Robert C. Maher, Lesley F. Cohen, Rumen I. Tomov, Bartek A. Glowacki, Ramachandran Vasant Kumar, John T. S. Irvine, Advanced Energy Materials, 8, 1 (2018). Ove Korjus, Priit Möller, Kuno Kooser, Tanel Käämbre, Olga Volobujeva, Jaak Nerut, Sander Kotkas, Enn Lust, Gunnar Nurk, Journal of Power Sources, 494, 1 (2021).","PeriodicalId":11461,"journal":{"name":"ECS Meeting Abstracts","volume":"40 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135089312","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of a Versatile and Reversible Multi-Stack Solid Oxide Cell System Towards Operation Strategies Optimization","authors":"Geraud Cubizolles, Simon Alamome, Félix Bosio, Brigitte Gonzalez, Christian Tantolin, Lucas Champelovier, Sebastien Fantin, Jerome Aicart","doi":"10.1149/ma2023-0154258mtgabs","DOIUrl":"https://doi.org/10.1149/ma2023-0154258mtgabs","url":null,"abstract":"High Temperature Electrolysis based on Solid Oxide Cell technology is rapidly entering an industrialization phase, driven by promises of high efficiencies compared to the more market-ready solutions. To decrease the CAPEX and footprint related to module-based scale-up strategies, multiple stacks are typically assembled within the same thermal enclosure. As such, thermal phenomena become much more prominent in determining stack behavior compared to single stack test benches, and appropriate control strategies have to be developed. In this context, CEA LITEN has developed a new investigation tool (MURPHY) devoted to the operation of several Solid Oxide stacks within the same thermal enclosure. MURPHY enables stack operation in both the steam electrolysis (SOE) and the fuel cell (SOFC-H 2 ) modes. For the later, CH 4 , natural gas or NH 3 can be used as fuel, while additional gases are being considered. The one module system incorporates a compact Balance of Plant (BOP) located closely to the thermal enclosure. Its main functions are (i) to provide inlet process air by centrifugal blower towards higher efficiency, (ii) target high level of overall thermal integration and performances, (iii) actively preheat inlet gases independently of overall furnace temperature, (iv) recycle hot/cold fuel exhaust, and (v) control pressure levels distribution through multiple back-pressure valves. Overall, a high level of instrumentation was deployed to support modeling development and estimate accurate process efficiencies. MURPHY is currently compatible with four stacks of CEA standard base design [1]. Each comprising 25 cathode-supported cells each of 100 cm² active area, the corresponding maximum power range of the module is -16/4 kW DC [2], [3]. Nevertheless, the Hot Box has some capacity to adapt to different stack geometries and partner’s need. Finally, the MURPHY system is connected to the Multistack platform [4] for supply and venting of gases produced. This report details system architecture down to component level. It also puts forward preliminary experimental results related to stack operation in an environment controlled by thermal phenomena. Performance and efficiency curves obtained under parametric variations of operating conditions (Temperature, flowrates) are reported for both SOE and SOFC-H 2 modes. A special attention is given to heat performance of the overall system and its components. In this view, flow parameters (composition, temperature, pressure) at several locations over the reactant circuitries are provided. [1] G. Cubizolles, J. Mougin, S. Di Iorio, P. Hanoux, and S. Pylypko, “Stack Optimization and Testing for its Integration in a rSOC-Based Renewable Energy Storage System,” ECS Trans. , vol. 103, no. 1, pp. 351–361, Jul. 2021, doi: 10.1149/10301.0351ecst. [2] J. Aicart, S. Di Iorio, M. Petitjean, P. Giroud, G. Palcoux, and J. Mougin, “Transition Cycles during Operation of a Reversible Solid Oxide Electrolyzer/Fuel Cell (rSOC) System,","PeriodicalId":11461,"journal":{"name":"ECS Meeting Abstracts","volume":"07 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135089322","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"UV-Controlled Nitrene Crosslinking in Poly(phenylene oxide) Anion Exchange Membranes","authors":"Auston L. Clemens, Maira Raquel Ceron, Magi Mettry Yassa, Thomas Ferron, Adam Barnett, Joshua Aaron Hammons, Buddhinie Jayathilake, Valeria Molinero, John Joseph Karnes, James Spencer Oakdale","doi":"10.1149/ma2023-01402882mtgabs","DOIUrl":"https://doi.org/10.1149/ma2023-01402882mtgabs","url":null,"abstract":"Anion exchange membranes (AEMs) promise significant capital cost saving associated with enabling use of Pt-group-free electrodes and components in alkaline fuel cells and electrolyzer devices. However, AEMs often lack the chemical and mechanical stability required for widespread commercial adoption. Crosslinking has proven to be an effective method to permit increased ion exchange capacity (IEC) while preventing exponential water uptake and retaining both conductivity and mechanical strength. In this work, we leverage molecular dynamics simulations to explore crosslinking methodologies in silico. We present a reproducible and quantitative UV-based nitrene chemistry that utilizes a mobile crosslinker that is straightforward to synthesize and implement. This crosslinking strategy significantly mitigates excess water uptake and improves alkaline stability without sacrificing IEC during the cure process. Additionally, we characterize electrochemically fielded AEMs by small angle X-ray scattering, mechanical strength testing, and other post-mortem analyses. The operational lifetime of crosslinked AEMs prepared in this work is 5 times greater than corresponding untreated AEMs. This work is performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 within the LDRD program 21-ERD-013. LLNL-ABS-848147.","PeriodicalId":11461,"journal":{"name":"ECS Meeting Abstracts","volume":"4 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135089344","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Perovskite-Based Materials As Alternative Fuel Electrodes for Solid Oxide Electrolysis Cells (SOECs)","authors":"Franziska Elisabeth Winterhalder, Yousef Alizad Farzin, Olivier Guillon, Andre Weber, Norbert H. Menzler","doi":"10.1149/ma2023-0154169mtgabs","DOIUrl":"https://doi.org/10.1149/ma2023-0154169mtgabs","url":null,"abstract":"Enhancing the lifetime of SOECs is a challenge to overcome regarding their commercialization. A major impact on the lifetime of a cell during electrolysis operation, particularly under thermoneutral potential and high current densities, is the degradation of the currently used electrode materials, mainly the Ni-based fuel electrode. Among other things, nickel migration, as well as agglomeration, is leading to a significant performance loss after a certain operating time. Hence, preventing degradation mechanisms of the fuel electrode during operation is a necessity to be tackled for using it commercially. Therefore the development of alternative materials which combine sufficient performance with the lowest possible degradation rate is needed. Perovskite-based materials have been investigated in the last years as all-ceramic possible substitutes. In this work, four perovskites (i.e., strontium-iron-niobate double perovskite (SFN), a strontium-iron-titanate material (STF), a lanthanum-strontium-titanate (LST) and a lanthanum-strontium-iron-manganese (LSFM)) were examined as alternative electrode materials. The aim is to substitute the active fuel electrode, at the moment commonly consisting of Ni cermets, with a perovskite-based electrode while at the same time using state-of-the-art materials for the remaining cell components. The first task here was to look at the chemical stability between the new electrode material and the electrolyte under the standard conditions used to manufacture fuel electrode-supported SOECs. Therefore, the compatibility between these perovskites with a yttria-stabilized-zirconia (8YSZ) electrolyte and how nickel inside the fuel electrode affected the chemical stability during sintering in air at 1400 °C for 5 h was investigated. At this point, SFN double perovskite shows the lowest interaction between the electrode and electrolyte after thermal treatment. A thorough evaluation of all preliminary tests (including compatibility, stability in reducing atmospheres and redox stability tests) indicates that SFN shows so far the best results of the four materials in terms of application as fuel electrode material, followed directly by STF. Thus SFN and STF were chosen to be evaluated in single cell tests. The tests of pure SFN and STF electrodes are carried out with electrolyte-supported single cells exhibiting an LSCF air electrode and symmetrical cells, respectively. CV-characteristics and impedance spectra are measured at varied operating conditions. Impedance spectra are evaluated by the distribution of relaxation times (DRT). These examinations are carried out to give an insight into the electrochemical properties of pure perovskite-based fuel electrodes in order to obtain a base for further optimization.","PeriodicalId":11461,"journal":{"name":"ECS Meeting Abstracts","volume":"72 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135089350","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Materials Graph Networks Assisting the Discovery of New Solid-State Electrolyte Materials","authors":"Salatan Duangdangchote, Oleksandr Voznyy","doi":"10.1149/ma2023-01452471mtgabs","DOIUrl":"https://doi.org/10.1149/ma2023-01452471mtgabs","url":null,"abstract":"Finding novel solid-state electrolyte materials with specific desired properties is one of the main challenges of first principles-based modelling due to its high computational cost. Recently, machine learning (ML) has been used exclusively in the materials discovery field due to its remarkable capabilities to process large amounts of data and extract useful information insights. The implementation of ML into atomic-scale materials modeling can accelerated materials sampling with first principles accuracy, this should provide a short workflow and highly reduce the computational cost. In this work, we facilitate the ML model that can effectively screen for targeted properties from the entire chemical database possibility, including those materials that have never been examined. Currently, we are developing a materials graph networks framework for representing periodic crystal systems with the capability to learn atomistic chemical insights, especially for the discovery of new solid-state electrolyte materials. In this talk, we will discuss the basic theory and our recent work towards the development of ML model that can extensively discover and explore materials. We will highlight the computational-guided evolution approaches and screening high-performance Li conductor materials. Finally, we will end on discussing the future of ML-assisted materials discovery to the future of all-solid-state lithium batteries.","PeriodicalId":11461,"journal":{"name":"ECS Meeting Abstracts","volume":"12 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135089356","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"(Invited) Bioelectrochemical Strategies for C-H Activation","authors":"Shelley D. Minteer","doi":"10.1149/ma2023-01442420mtgabs","DOIUrl":"https://doi.org/10.1149/ma2023-01442420mtgabs","url":null,"abstract":"Petroleum hydrocarbons are currently our major energy source and an important feedstock for the chemical industry. Beyond combustion, conversion of chemically inert hydrocarbons to more valuable chemicals is of considerable interest. However, two challenges hinder this conversion. One is the regioselective activation of inert carbon–hydrogen (C–H) bonds. The other is designing a pathway to realize this complicated conversion. This paper will discuss the use of alkane monoxygenases in bioelectrochemical systems for C-H activation, as well as enzyme cascades and hybrid catalytic cascades for the conversion of inert alkanes to complex organic molecules like imines with selectivity far beyond traditional homogeneous and heterogeneous catalysts.","PeriodicalId":11461,"journal":{"name":"ECS Meeting Abstracts","volume":"8 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135089364","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Stable Organic Radical for Enhancing Metal-Monolayer-Semiconductor Junctions Performance","authors":"Bruno Fabre, Jesus Alejandro De Sousa, Raphael Pfattner, Concepcio Rovira, Marta Mas-Torrent, Nuria Crivillers","doi":"10.1149/ma2023-01442408mtgabs","DOIUrl":"https://doi.org/10.1149/ma2023-01442408mtgabs","url":null,"abstract":"Among the large amount of families of molecules investigated in molecular junctions (MJs), stable free organic radicals have gained an increasing attention over the last years. 1 Thanks to their open-shell electronic configuration, these molecules are paramagnetic, redox and optically active, which make them appealing species for a variety of applications. 2 Chlorinated trityl radicals, and in particular the perchlorotriphenylmethyl radicals have shown to be highly stable as active molecular units in MJs. 3 Such functional molecules have been recently covalently bound to photoactive, hydrogen-terminated silicon surfaces and the so modified surfaces have been demonstrated to function as light-triggered capacitance switches with good stability. 4 Herein, the charge transport of these systems, employing the open- and closed-shell molecules ( Rad-PTM and α H-PTM , Figure 1a), is investigated as solid-state Metal/monolayer/Semiconductor (MmS) junctions using an eutectic Gallium-Indium liquid metal as the top electrode. A characteristic diode behavior is observed which is tuned by the electronic characteristics of the organic molecule. Our results clearly indicate that the presence of the SOMO-SUMO molecular orbitals impacts on the device performance. The junction incorporating the radical shows an almost two orders of magnitude higher rectification ratio ( R = 10 4.04 ) in comparison with the non-radical one ( R = 10 2.30 ) at ± 1 V bias. Interestingly, the high stability of the fabricated MmS permits to interrogate the system under irradiation, evidencing that at the wavelength where the photon energy is close to the band gap of the radical, there is a clear enhancement of the photoresponse. 5 (1) Ratera, I.; Vidal-Gancedo, J.; Maspoch, D.; Bromley, S. T.; Crivillers, N.; Mas-Torrent, M. J. Mater. Chem. C 2021 , 9 , 10610–10623. (2) Mas-Torrent, M.; Crivillers, N.; Mugnaini, V.; Ratera, I.; Rovira, C.; Veciana, J. J. Mater. Chem. 2009 , 19 , 1691–1695. (3) Bejarano, F.; Olavarria-Contreras, I. J.; Droghetti, A.; Rungger, I.; Rudnev, A.; Gutiérrez, D.; Mas-Torrent, M.; Veciana, J.; Van Der Zant, H. S. J.; Rovira, C.; et al. J. Am. Chem. Soc. 2018 , 140 , 1691–1696. (4) De Sousa, J. A.; Bejarano, F.; Gutiérrez, D.; Leroux, Y. R.; Nowik-Boltyk, E. M.; Junghoefer, T.; Giangrisostomi, E.; Ovsyannikov, R.; Casu, M. B.; Veciana, J.; et al. Chem. Sci. 2020 , 11 , 516–524. (5) De Sousa, J. A.; Pfattner, R.; Gutiérrez, D.; Bromley, S. T.; Veciana, J.; Rovira, C.; Mas-Torrent, M.; Fabre, B.; Crivillers, N. ACS Appl. Mater. Interf ., submitted. Figure 1","PeriodicalId":11461,"journal":{"name":"ECS Meeting Abstracts","volume":"24 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135089381","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}