Energy advances最新文献

{"title":"Effect of PCBM nanoparticles in lead-based layered (PEA)2PbI4 perovskite thin films†","authors":"Deepak Aloysius, Muskan Khan, Arindam Mondal and Satyajit Gupta","doi":"10.1039/D4YA00338A","DOIUrl":"10.1039/D4YA00338A","url":null,"abstract":"<p >Two-dimensional (2D) layered halide perovskites are considered to be one of the future potential semiconductor materials due to their higher moisture stability than three-dimensional (3D) perovskites. However, improving their optical and electrical properties is still necessary for critical applications. The technique of additive engineering can be utilized to tune and enhance the optoelectrical properties of the 2D perovskites. This work studies the impact of mixing a certain amount of a fullerene derivative ‘[6,6]-phenyl C<small>₆₁</small>-butyric acid methyl ester’ (PCBM) into 2D (PEA)<small>₂</small>PbI<small>₄</small> perovskite thin films (PEA = phenyl ethyl ammonium). The studies show that PCBM does not affect the structure and bandgap of the (PEA)<small>₂</small>PbI<small>₄</small> perovskite. On the other hand, PCBM improves photoluminescence emission intensity and promotes charge separation at the perovskite/PCBM interface. Further studies convey that, even though PCBM can heal certain defect states in the (PEA)<small>₂</small>PbI<small>₄</small> perovskite material, the electrons generated under intense illumination at the perovskite/PCBM interface are trapped by this fullerene derivative. Hence, PCBM plays a dual role when mixed with the (PEA)<small>₂</small>PbI<small>₄</small> perovskite, as (1) a defect healing agent and (2) an electron acceptor. However, over continuous illumination on the (PEA)<small>₂</small>PbI<small>₄</small> perovskite thin films, the photoexcited electrons are trapped by PCBM. As a result, the photocurrent response and the photocatalytic reaction rate get reduced in PCBM mixed (PEA)<small>₂</small>PbI<small>₄</small> perovskite thin films.</p>","PeriodicalId":72913,"journal":{"name":"Energy advances","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/ya/d4ya00338a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141931711","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrochemical Hydrogen Generation by Four-Coordinate Square-Planar Ni(II) Complex with N2P2-Type Ligand","authors":"Hidenori Miyake, Satomi Hirasawa, Yurika Uno, Kenichi Nakao, Takuma Kato, Yuko Wasada, Yoshikuni Hara, Tomohiro Ozawa, Tomohiko Inomata, Hideki Masuda","doi":"10.1039/d4ya00345d","DOIUrl":"https://doi.org/10.1039/d4ya00345d","url":null,"abstract":"A Ni(II) complex with N2P2-type ligand, [Ni(LH)2](BF4)2 (LH = 2-((diphenylphosphino)methyl)-pyridine), was prepared and characterized structurally, spectroscopically, and electrochemically. Its electrochemical hydrogen production reaction was investigated, which was compared with that of the previously reported Ni(II) complex bearing amino group in the ligand, [Ni(LNH2)2](BF4)2 (LNH2 = 6-((diphenylphosphino)methyl)-pyridin-2-amine). The X-ray crystal structure reveals to be a four-coordinate square planar structure (τ4 = 0.25) in the cis form, with the counter anion BF4– weakly presenting on the Ni(II) ion. The structure in the solution was assessed on the basis of UV-vis and NMR spectral features, which showed four coordinate square planar structure in dichloromethane and five- or six-coordinate structure bound with solvent molecules in acetonitrile. The electrochemical hydrogen production reaction using AcOH as a proton source showed similar behaviour to that of [Ni(LNH2)2](BF4)2, with the catalytic current (icat) proportional to the square root of the concentration of AcOH added. It indicates that the reaction mechanism is EECC and that the rate-determining step is the reaction stage of the two-electron reduced Ni(0) species with the approaching proton to form the Ni(II)–Hｰ species. The TOF and overpotential values, when evaluated under the same conditions as in the previous study (complex: 1 mM, electrolyte [n-Bu4N](ClO4): 0.1 M in MeCN (3 mL), AcOH = 145 equiv. (pKa = 22.3 in MeCN)), were evaluated to be 1060 s–1 and 710 mV, respectively. These values were higher in the overpotential and smaller in TOF, as compared to those of [Ni(LNH2)2](BF4)2 (TOF 8800 s–1, overpotential 430 mV). The structure of the starting material [NiII(LH)2]2+ and the formation of the hydride Ni(II) complex [NiIIH(LH)2]+, a reaction intermediate in the hydrogen evolution reaction, were evaluated by DFT calculations. Based on the results of the hydrogen evolution behaviour by these two complexes, it was clearly demonstrated that the amino group functions importantly as a proton transfer site in the hydrogen generation reaction.","PeriodicalId":72913,"journal":{"name":"Energy advances","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141931679","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":"Numerical modeling and extensive analysis of an extremely efficient RbGeI3-based perovskite solar cell by incorporating a variety of ETL and HTL materials to enhance PV performance","authors":"Md. Mojahidur Rahman, Md. Hasan Ali, Md. Dulal Haque and Abu Zafor Md. Touhidul Islam","doi":"10.1039/D4YA00323C","DOIUrl":"10.1039/D4YA00323C","url":null,"abstract":"<p >The immense demand for electrical energy motivated us to manipulate solar energy by means of conversion through solar cells (SCs). Advancements in photovoltaic (PV) technology are occurring very rapidly. In recent years, extensive research has been conducted on halide perovskite-based SCs because of their superior optoelectronic properties, enhanced efficiency, lightweight nature, and low cost. However, concerns have arisen regarding their longevity, stability, and commerciality due to the presence of toxic lead (Pb). The most prominent purpose of this investigation is to discover additional efficient, sustainable, and eco-friendly device architectures. In this study, we investigated an all-inorganic, lead-free rubidium germanium iodide (RbGeI<small>₃</small>)-based PSC device with the assistance of the SCAPS-1D simulator. Several electron transport layers (ETLs) and hole transport layers (HTLs) were incorporated with the perovskite layer, and an efficient primary structure was discovered. Then, the impact of temperature; back metal work function; series and shunt resistance; surface recombination velocity of carriers; thickness of the perovskite absorber layer, electron transport material (ETM), and hole transport material (HTM); carrier concentration of the perovskite absorber layer, ETM, and HTM; defect density of the perovskite absorber layer, ETM, and HTM; and defect density of the HTL/absorber and absorber/ETL interfaces on the PV performance of the proposed PSC device was analyzed. The optimized device exhibited a power conversion efficiency (PCE) of 30.35%, with superior values for open circuit voltage (<em>V</em><small>_oc</small>), short circuit current density (<em>J</em><small>_sc</small>), and fill factor (FF) of 1.067 V, 33.15 mA cm<small>⁻²</small>, and 85.82%, respectively. The investigations in this study may be valuable and impactful to solar cell material researchers and move the research interest forward by one step so that experimental work with non-toxic RbGeI<small>₃</small>-based PSC devices will be performed in the future.</p>","PeriodicalId":72913,"journal":{"name":"Energy advances","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/ya/d4ya00323c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141931680","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of tuning decision trees in random forest regression on predicting porosity of a hydrocarbon reservoir. A case study: volve oil field, north sea","authors":"Kushan Sandunil, Ziad Bennour, Hisham Ben Mahmud and Ausama Giwelli","doi":"10.1039/D4YA00313F","DOIUrl":"10.1039/D4YA00313F","url":null,"abstract":"&lt;p &gt;Machine learning (ML) has emerged as a powerful tool in petroleum engineering for automatically interpreting well logs and characterizing reservoir properties such as porosity. As a result, researchers are trying to enhance the performance of ML models further to widen their applicability in the real world. Random forest regression (RFR) is one such widely used ML technique that was developed by combining multiple decision trees. To improve its performance, one of its hyperparameters, the number of trees in the forest (&lt;em&gt;n_estimators&lt;/em&gt;), is tuned during model optimization. However, the existing literature lacks in-depth studies on the influence of &lt;em&gt;n_estimators&lt;/em&gt; on the RFR model when used for predicting porosity, given that &lt;em&gt;n_estimators&lt;/em&gt; is one of the most influential hyperparameters that can be tuned to optimize the RFR algorithm. In this study, the effects of &lt;em&gt;n_estimators&lt;/em&gt; on the RFR model in porosity prediction were investigated. Furthermore, &lt;em&gt;n_estimators&lt;/em&gt;’ interactions with two other key hyperparameters, namely the number of features considered for the best split (&lt;em&gt;max_features&lt;/em&gt;) and the minimum number of samples required to be at a leaf node (&lt;em&gt;min_samples_leaf&lt;/em&gt;) were explored. The RFR models were developed using 4 input features, namely, resistivity log (RES), neutron porosity log (NPHI), gamma ray log (GR), and the corresponding depths obtained from the Volve oil field in the North Sea, and calculated porosity was used as the target data. The methodology consisted of 4 approaches. In the first approach, only &lt;em&gt;n_estimators&lt;/em&gt; were changed; in the second approach, &lt;em&gt;n_estimators&lt;/em&gt; were changed along with &lt;em&gt;max_features&lt;/em&gt;; in the third approach, &lt;em&gt;n_estimators&lt;/em&gt; were changed along with &lt;em&gt;min_samples_leaf&lt;/em&gt;; and in the final approach, all three hyperparameters were tuned. Altogether 24 RFR models were developed, and models were evaluated using adjusted &lt;em&gt;R&lt;/em&gt;&lt;small&gt;&lt;sup&gt;2&lt;/sup&gt;&lt;/small&gt; (adj. &lt;em&gt;R&lt;/em&gt;&lt;small&gt;&lt;sup&gt;2&lt;/sup&gt;&lt;/small&gt;), root mean squared error (RMSE), and their computational times. The obtained results showed that the highest performance with an adj. &lt;em&gt;R&lt;/em&gt;&lt;small&gt;&lt;sup&gt;2&lt;/sup&gt;&lt;/small&gt; value of 0.8505 was achieved when &lt;em&gt;n_estimators&lt;/em&gt; was 81, &lt;em&gt;max_features&lt;/em&gt; was 2 and &lt;em&gt;min_samples_leaf&lt;/em&gt; was 1. In approach 2, when &lt;em&gt;n_estimators’&lt;/em&gt; upper limit was increased from 10 to 100, there was a test model performance growth of more than 1.60%, whereas increasing &lt;em&gt;n_estimators’&lt;/em&gt; upper limit from 100 to 1000 showed a performance drop of around 0.4%. Models developed by tuning &lt;em&gt;n_estimators&lt;/em&gt; from 1 to 100 in intervals of 10 had healthy test model adj. &lt;em&gt;R&lt;/em&gt;&lt;small&gt;&lt;sup&gt;2&lt;/sup&gt;&lt;/small&gt; values and lower computational times, making them the best &lt;em&gt;n_estimators’&lt;/em&gt; range and interval when both performances and computational times were taken into consideration to predict the porosity of the Volve oil field in the North Sea.","PeriodicalId":72913,"journal":{"name":"Energy advances","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/ya/d4ya00313f?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141931684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unlocking high-efficiency energy storage and conversion with biocompatible electrodes: the key role of interfacial interaction assembly and structural design†","authors":"Jeongyeon Ahn, Hyeseoung Lim, Jongkuk Ko and Jinhan Cho","doi":"10.1039/D4YA00387J","DOIUrl":"10.1039/D4YA00387J","url":null,"abstract":"<p >Biocompatible electrodes, situated at the intersection of bioelectronics and soft electronics, hold the promise of groundbreaking advancements in human–machine interaction and bio-inspired applications. Their development relies on achieving stable, robust deposition of electrically and/or electrochemically active components on biocompatible substrates, ensuring operational stability under various mechanical stresses. However, despite notable progress, most biocompatible electrodes still struggle to simultaneously achieve high mechanical flexibility, electrical conductivity, electrochemical activity, and long-term stability at the same time. These challenges present critical barriers to the development of more advanced biocompatible devices, particularly in the field of energy storage and conversion. The key lies in optimizing the complementary interfacial interactions between active components (<em>i.e.</em>, electrical and/or electrochemical components) and biocompatible substrates, and between adjacent active components, as well as in the structural design of the electrodes. In this perspective, we review recent approaches for preparing textile- and hydrogel-based biocompatible electrodes that can achieve high electrical conductivity without compromising favorable properties of biocompatible substrates (<em>i.e.</em>, textile and hydrogel) for energy storage and conversion devices. In particular, we highlight the critical role of the interfacial interactions between electrode components and demonstrate how these interactions significantly enhance the energy performance and operational stability.</p>","PeriodicalId":72913,"journal":{"name":"Energy advances","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/ya/d4ya00387j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141931682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Selective electroreduction of CO2 into CO over Ag and Cu decorated carbon nanoflakes†","authors":"Ahmad Faraz, Waheed Iqbal, Shayan Gul, Fehmida K. Kanodarwala, Muhammad Nadeem Zafar, Guobao Xu and Muhammad Arif Nadeem","doi":"10.1039/D4YA00462K","DOIUrl":"10.1039/D4YA00462K","url":null,"abstract":"<p >The electrocatalytic CO<small>₂</small> reduction reaction (eCO<small>₂</small>RR) has the potential to effectively cut carbon emission. However, the activity and selectivity of eCO<small>₂</small>RR catalysts are topical due to the intricacy of the reaction components and mechanism. Herein, we have decorated silver and copper nanoparticles over carbon nanoflakes to achieve an Ag–Cu NPs/C system that enables selective reduction of CO<small>₂</small> into CO. The catalyst is prepared by incorporating Ag nanoparticles into a Cu-BTC MOF (HKUST-1) and subsequent carbonization that alters the surface composition, with improved activity and faradaic efficiency (FE) towards selective CO<small>₂</small> reduction. The evaluation of electrocatalytic performance reveals that the synthesized catalyst exhibits enhanced electrocatalytic activity and selectivity with a FE<small>_CO</small> of ∼ 90% at −0.79 V<small>_RHE</small> and a current density (<em>j</em>) of 44.15 mA cm<small>⁻²</small> compared to Ag-NPs and Cu/C. The durability test over 40 h confirms the outstanding stability of Ag–Cu NPs/C. The lower Tafel slope value of only 75 mV dec<small>⁻¹</small> corresponds to the fast reaction kinetics on the surface of Ag–Cu NPs/C. The synthetic protocol in this work offers an easy approach to the betterment of a cost-effective electrocatalyst with improved FE.</p>","PeriodicalId":72913,"journal":{"name":"Energy advances","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/ya/d4ya00462k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141931683","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recent advances in layered double hydroxide (LDH)-based materials: fabrication, modification strategies, characterization, promising environmental catalytic applications, and prospective aspects","authors":"Amal A. Altalhi, Eslam A. Mohamed and Nabel A. Negm","doi":"10.1039/D4YA00272E","DOIUrl":"10.1039/D4YA00272E","url":null,"abstract":"<p >Layered double hydroxides (LDHs) are clay networks with brucite (Mg(OH<small>₂</small>)) layers that are coupled with anions between the produced layers. The building structure of LDHs follows the formula [M<small>_{1−<em>x</em>}</small><small>²⁺</small>M<small>_<em>x</em></small><small>³⁺</small>(OH)<small>₂</small>]<small>^<em>x</em>+</small>(A<small>^{<em>n</em>−}</small>)<small>_{<em>x</em>/<em>n</em>}</small>·<em>y</em>H<small>₂</small>O, where M<small>³⁺</small> and M<small>²</small> are trivalent and divalent cations in the structural units (sheets), respectively; <em>x</em> is the M<small>³⁺</small> to (M<small>²⁺</small> + M<small>³⁺</small>) cation ratio of the structure; and A<small>^<em>n</em></small> is an interlayer anion. LDHs can be created utilizing simple approaches that regulate the layer structure, chemical composition, and shape of the crystals generated by adapting production parameters. The first method of modifying LDH composites is through intercalation, involving the insertion of inorganic or organic precursors into their composition, which can then be employed for a variety of purposes. The next method is a simple physical mixing technique between the created LDHs and advanced materials, such as activated carbon, graphene and its derivatives, and carbon nanotubes, for utilization as base substances in energy storage, supercapacitors, photo- and electrocatalysts, water splitting, and toxic gas removal from the surrounding environment. The final strategy is the synthesis of polymer–LDH composites by inserting effective polymers during the manufacturing process of LDHs to create nano-composites that can be utilized for energy, fire retardant, gas barrier, and wastewater cleaning applications. LDHs are a type of fine chemical that can be designed to have a desired chemical structure and performance for various purposes, such as redox reactions, bromination, ethoxylation, aldol condensation, NO<small>_<em>x</em></small> and SO<small>_<em>x</em></small> elimination, and biofuel production. Because LDH substances are not harmful to the environment, their different applications are unique in terms of green chemistry as they are recyclable and eco-friendly catalysts. The present review investigated the various methods used to create LDHs and the improvement of the produced composites <em>via</em> enhanced temperature calcination; intercalation of their structures by small-, medium-, and high-nuclear anions; and support by carbon compounds. The evaluation methods and the best prospective uses, such as biofuel generation, catalysis, water splitting, charge transfer, and wastewater treatment, are comprehensively reported according to the most current studies, and the future directions of LDHs are highlighted.</p>","PeriodicalId":72913,"journal":{"name":"Energy advances","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/ya/d4ya00272e?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141931685","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the role of polymer interactions during water electrolysis under basic conditions with bifunctional cobalt corroles†","authors":"Sameeta Sahoo, Elizabeth K. Johnson, Xiangru Wei, Sen Zhang and Charles W. Machan","doi":"10.1039/D4YA00257A","DOIUrl":"10.1039/D4YA00257A","url":null,"abstract":"<p >With green hydrogen fuel continuing to be an important option for energy storage, studies on water-splitting reactions have attracted increasing attention. Within a multitude of parameters that have the potential to be explored to enhance water electrolysis, one of the most consequential factors is the development of an efficient electrocatalyst. The effectiveness of Co(<small>III</small>) corroles as electrocatalysts has largely been investigated in homogenous, non-aqueous or acidic environments. We report the use of heterogenized Co(<small>III</small>) corroles as bifunctional catalysts for water splitting under basic conditions, finding that the inclusion of alkyl chains on the ligand framework has a beneficial impact on electrocatalytic properties. Two new corroles have been isolated where the <em>para</em> positions in the fluorophenyl <em>meso</em> substituents of the parent cobalt(<small>III</small>) 5,10,15-tris(pentafluorophenyl)corrole <strong>Co(tpfpc)</strong><strong>1</strong> have been modified with heptyl, [<strong>Co(ttfphc)</strong>] <strong>2</strong> and dodecyl [<strong>Co(ttfpdc)</strong>] <strong>3</strong> amines <em>via</em> a nucleophilic aromatic substitution reaction. The electronic structure of these new complexes and properties of the resultant catalyst inks are significantly altered relative to the parent complex by the presence of the alkyl chains, as evidenced by changes in catalytic onset potentials and Tafel behavior during water splitting at pH 14. All catalysts were found to exhibit bifunctional behavior with reasonable stability, and the interactions of the alkyl amine groups with the supporting polymer in the catalyst ink have been found to have an important role in altering corrole aggregation and therefore Co active site accessibility during deposition of the catalyst inks.</p>","PeriodicalId":72913,"journal":{"name":"Energy advances","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/ya/d4ya00257a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141873306","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sustainable synthesis of activated porous carbon from lignin for enhanced CO2 capture: A comparative study of physicochemical activation routes","authors":"Himanshu Patel, Amar K. Mohanty, Manjusri Misra","doi":"10.1039/d4ya00305e","DOIUrl":"https://doi.org/10.1039/d4ya00305e","url":null,"abstract":"A sustainable and readily available material-lignin protobind 2400 was upcycled to activated porous carbon (APC) compatible with post-combustion CO2 capture. The effectiveness of the novel two-step physicochemical activation using KOH + CO2 and ZnCl2 + CO2 was compared with that of the respective physical (only CO2) and chemical activation (only KOH or ZnCl2). The effect of carbonization conditions (N2 or CO2 purging) on the resulting APC properties and CO2 adsorption performance was studied. The maximum BET surface area of 1480 m2/g and the best CO2 adsorption capacity of 5.68, 3.66, and 2.67 mmol/g were observed at 0, 25, and 40 C/1 bar, respectively. From the precursor to the final product, the APC yield falls within the range of 14.5-40.8 wt.%. The APC derived from lignin exhibited better CO2/N2 selectivity. The isosteric heat of adsorption for all the APCs remained below 40 kJ/mol, which suggested a lower energy requirement during the regeneration. The excellent reusability with fluctuations of only 0.51% in the amount of CO2 adsorbed over ten consecutive adsorption/desorption cycles, highlights the APC’s outstanding recyclability.","PeriodicalId":72913,"journal":{"name":"Energy advances","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141869415","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":"Modelling interfacial ionic transport in Li2VO2F cathodes during battery operation†","authors":"Jolla Kullgren, Jin Hyun Chang, Simon Loftager, Shweta Dhillon, Tejs Vegge and Daniel Brandell","doi":"10.1039/D4YA00163J","DOIUrl":"10.1039/D4YA00163J","url":null,"abstract":"<p >Transition metal oxyflourides have gained considerable interest as potential high-capacity cathode materials for Li-ion batteries. So far, commercialization has been hindered by the poor cyclability and fast degradation of this class of materials. The degradation process is believed to start at the surface and progresses toward the bulk. In this context, a suitable cathode-electrolyte interphase (CEI) appears to be a crucial factor where the formation of LiF has been identified as a key component promoting interfacial stability. In the current work, we make use of a combined density functional theory (DFT) and kinetic Monte Carlo (kMC) approach. Using DFT, we determine relevant interfaces between Li<small>₂</small>VO<small>₂</small>F and LiF. Rejection-free kMC simulations with parameters based on DFT are then used to probe the kinetics in the charging and discharging process of the Li<small>₂</small>VO<small>₂</small>F phase. We find that the interface formed by joining Li<small>₂</small>VO<small>₂</small>F and LiF <em>via</em> their most stable surface terminations has a modest but positive effect on the charging rate, where the LiF phase acts as a funnel that facilitates the Li extraction from the bulk of the Li<small>₂</small>VO<small>₂</small>F phase. However, the same interface has a severe impeding effect on the discharging of partially delithiated structures, which is orders of magnitudes slower than in the charging process. We find that the key property controlling the kinetics in the discharging process is the difference in stability of Li vacancies in the Li<small>₂</small>VO<small>₂</small>F and LiF phases.</p>","PeriodicalId":72913,"journal":{"name":"Energy advances","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/ya/d4ya00163j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141869462","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}