Journal of Energy Chemistry最新文献

{"title":"Identifying the dynamic behaviors in complete reconstruction of Co-based complex precatalysts during electrocatalytic oxygen evolution","authors":"","doi":"10.1016/j.jechem.2024.08.043","DOIUrl":"10.1016/j.jechem.2024.08.043","url":null,"abstract":"<div><p>Transition metal-based nanomaterials have emerged as promising electrocatalysts for oxygen evolution reaction (OER). Considerable research efforts have shown that self-reconstruction occurs on these nanomaterials under operating conditions of OER process. However, most of them undergo incomplete reconstruction with limited thickness of reconstruction layer, leading to low component utilization and arduous exploration of real catalytic mechanism. Herein, we identify the dynamic behaviors in complete reconstruction of Co-based complexes during OER. The hollow phytic acid (PA) cross-linked CoFe-based complex nanoboxes with porous nanowalls are designed because of their good electrolyte penetration and mass transport ability, in favor of the fast and complete reconstruction. A series of experiment characterizations demonstrate that the reconstruction process includes the fast substitution of PA by OH⁻ to form Co(Fe)(OH)<em>_x</em> and subsequent potential-driven oxidation to Co(Fe)OOH. The obtained CoFeOOH delivers a low overpotential of 290 mV at a current density of 10 mA cm⁻² and a long-term stability. The experiment results together with theory calculations reveal that the Fe incorporation can result in the electron rearrangement of reconstructed CoFeOOH and optimization of their electronic structure, accounting for the enhanced OER activity. The work provides new insights into complete reconstruction of metal-based complexes during OER and offers guidelines for rational design of high-performance electrocatalysts.</p></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":null,"pages":null},"PeriodicalIF":13.1,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173621","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ammonia pyrolysis oxidation excited by nanosecond pulsed discharge: Global/fluid models hybrid solution","authors":"","doi":"10.1016/j.jechem.2024.08.047","DOIUrl":"10.1016/j.jechem.2024.08.047","url":null,"abstract":"<div><p>The kinetic characteristics of plasma-assisted oxidative pyrolysis of ammonia are studied by using the global/fluid models hybrid solution method. Firstly, the stable products of plasma-assisted oxidative pyrolysis of ammonia are measured. The results show that the consumption of NH₃/O₂ and the production of N₂/H₂ change linearly with the increase of voltage, which indicates the decoupling of non-equilibrium molecular excitation and oxidative pyrolysis of ammonia at low temperatures. Secondly, the detailed reaction kinetics mechanism of ammonia oxidative pyrolysis stimulated by a nanosecond pulse voltage at low pressure and room temperature is established. Based on the reaction path analysis, the simplified mechanism is obtained. The detailed and simplified mechanism simulation results are compared with experimental data to verify the accuracy of the simplified mechanism. Finally, based on the simplified mechanism, the fluid model of ammonia oxidative pyrolysis stimulated by the nanosecond pulse plasma is established to study the pre-sheath/sheath behavior and the resultant consumption and formation of key species. The results show that the generation, development, and propagation of the pre-sheath have a great influence on the formation and consumption of species. The consumption of NH₃ by the cathode pre-sheath is greater than that by the anode pre-sheath, but the opposite is true for OH and O(¹S). However, within the sheath, almost all reactions do not occur. Further, by changing the parameters of nanosecond pulse power supply voltage, it is found that the electron number density, electron current density, and applied peak voltages are not the direct reasons for the structural changes of the sheath and pre-sheath. Furthermore, the discharge interval has little effect on the sheath structure and gas mixture breakdown. The research results of this paper not only help to understand the kinetic promotion of non-equilibrium excitation in the process of oxidative pyrolysis but also help to explore the influence of transport and chemical reaction kinetics on the oxidative pyrolysis of ammonia.</p></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":null,"pages":null},"PeriodicalIF":13.1,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142272835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Maximizing biomass utilization: An integrated strategy for coproducing multiple chemicals","authors":"","doi":"10.1016/j.jechem.2024.08.042","DOIUrl":"10.1016/j.jechem.2024.08.042","url":null,"abstract":"<div><p>Lignocellulosic biomass is one of the viable solutions to alleviate the global warming. However, the limited utilization of biomass majorly focused on cellulose and hemicellulose restricts the economic and environmental feasibilities. To cope with this issue, we proposed an integrated process of co-producing 1,6-hexanediol (1,6-HDO) with tetrahydrofuran and adipic acid from biomass, referred to as Strategy A. To compare the impacts of lignin upgrading and feedstock, Strategy B, which co-produces tetrahydrofuran alone, and Strategy C, which is the traditional route to produce 1,6-HDO from fossil fuels, were used. Heat networks are also designed to reduce operating costs and indirect carbon emissions due to energy consumption, saving 87% and 83% of the heat and cooling requirements, respectively, in Strategy A. The market competitiveness of Strategy A was evaluated by determining the minimum selling price through techno-economic analysis, and sustainability was thoroughly investigated by quantifying the environmental impacts through both midpoint and endpoint life-cycle assessments (LCAs). Strategy A was found to be the most favorable both economically (US$3,402/ton) and environmentally (−26.9 kg CO₂ eq.). This indicates that lignin valorization is not only economically but also environmentally preferred. Finally, changes in economic and environmental feasibilities depending on economic, process, and environmental parameters were investigated using sensitivity and uncertainty analyses. The results of these analyses provide valuable insight into bio-based chemical production.</p></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":null,"pages":null},"PeriodicalIF":13.1,"publicationDate":"2024-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142167920","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Record-breaking bifunctional oxygen electrocatalyst accomplished by a data-driven approach for zinc-air batteries","authors":"","doi":"10.1016/j.jechem.2024.08.040","DOIUrl":"10.1016/j.jechem.2024.08.040","url":null,"abstract":"","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":null,"pages":null},"PeriodicalIF":13.1,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2095495624005965/pdfft?md5=138fcd692ff800cd684483132b289a56&pid=1-s2.0-S2095495624005965-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142162736","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Constructing Pr-doped CoOOH catalytic sites for efficient electrooxidation of 5-hydroxymethylfurfural","authors":"","doi":"10.1016/j.jechem.2024.08.041","DOIUrl":"10.1016/j.jechem.2024.08.041","url":null,"abstract":"<div><p>Electrocatalytic conversion of renewable biomass is emerging as a promising route for sustainable chemical production; hence it urgently calls for developing efficient electrocatalysts with low potentials and high current densities. Herein, a Pr-doped Co(OH)₂ hexagonal sheet (Pr/Co = 1/9, in mole) is synthesized by electrodeposition as highly performant catalyst for 5-hydroxymethylfurfural (HMF) oxidation reaction (HMFOR) to produce 2,5-furandicarboxylic acid (FDCA). This novel and low-cost catalyst possesses a rather low onset potential of 1.05 V (vs. RHE) and requires only 1.10 V (vs. RHE) to reach a current density of 10 mA cm⁻² for HMFOR, significantly outperforming Co(OH)₂ benchmark (i.e., 210 mV higher to reach 10 mA cm⁻²). The origin of Pr promotion effect as well as the evolution of CoOOH catalytic sites and HMFOR process has been deeply elucidated by physical characterizations, kinetic experiments, in situ electrochemical techniques, and theoretical calculations. The unique Pr-ameliorated CoOOH active centers enable 100% conversion of HMF, 99.6% selectivity of FDCA, and 99.7% Faraday efficiency, with a superior cycling durability toward HMFOR. This can be one of the most outstanding results for Co-based HMFOR catalysts to date in the literature. Thereby this work can help open up new horizons for constructing novel and efficient Co-based electrocatalysts by the utilization of lanthanide elements.</p></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":null,"pages":null},"PeriodicalIF":13.1,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Universal design of three-dimensional porous graphene-iron based promotors for kinetically rationalized lithium-sulfur chemistry","authors":"","doi":"10.1016/j.jechem.2024.08.039","DOIUrl":"10.1016/j.jechem.2024.08.039","url":null,"abstract":"<div><p>Lithium-sulfur (Li-S) batteries are widely deemed to be one of the most potential candidates for future secondary batteries because of their remarkable energy density. Nevertheless, notorious polysulfide shuttling and retarded sulfur reaction kinetics pose significant obstacles to the further application of Li-S batteries. While rationally designed highly active electrocatalysts can facilitate polysulfide conversion, the universal and scalable synthesis strategies need to be developed. Herein, a universal synthetic strategy to construct a series of three-dimensional (3D) porous graphene-iron (3DGr-Fe) based electrocatalysts involving 3DGr-FeP, 3DGr-Fe₃C, and 3DGr-Fe₃Se₄ is exploited for manipulating the Li-S redox reactions. It has been observed that the implementation of a 3D porous Gr architecture leads to the well-designed conductive networks, while the uniformly dispersed iron nanoparticles introduce an abundance of active sites, fostering the lithium polysulfide conversion, thereby bolstering the overall electrochemical performance. The Li-S battery with the 3DGr-Fe based electrocatalyst exhibits remarkable capacity retention of 94.8% upon 100 times at 0.2 C. Moreover, the soft-packaged Li-S pouch cell based on such a 3DGr-Fe electrocatalyst delivers superior capacity of 1060.71 mA h g⁻¹ and guarantees for the continuous 30 min work of fan toy. This investigation gives comprehensive insights into the design, synthesis, and mechanism of 3DGr-Fe based electrocatalysts with high activity toward efficient and durable Li-S batteries.</p></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":null,"pages":null},"PeriodicalIF":13.1,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142167921","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergistic effect of bonding heterogeneity and phonon localization in introducing excellent thermoelectric properties in layered heteroanionic NdZnSbO material","authors":"","doi":"10.1016/j.jechem.2024.08.035","DOIUrl":"10.1016/j.jechem.2024.08.035","url":null,"abstract":"<div><p>Layered rare-earth metal oxides, harnessing the dual properties of oxides and two-dimensional layered materials, exhibit remarkable thermal stability and quantum confinement effects. Therefore, this work adopts the first-principles calculation combined with the Boltzmann transport theory to predict the thermoelectric properties of NdZnSbO compound. The coexistence of weak interlayer van der Waals interactions, robust intralayer ionic bonding, and partial covalent bonding leads to remarkable bonding heterogeneity, which engenders pronounced phonon scattering and imposes constraints on thermal transport along the out-of-plane direction. The weakened chemical bonds induced by the antibonding states, together with the rattling-like behavior of the Zn atom, culminate in the profound anharmonicity in the layered NdZnSbO compound. The weakening bond and heavy element contribute to the softness of phonon modes, which significantly diminishes the phonon group velocity. The redistribution-dominated four-phonon scattering process spans a large optical gap, which effectively reduces the lattice thermal conductivity. The NdZnSbO compound exhibits direct semiconductor characteristic with a bandgap of 0.73 eV by adopting the Heyd-Scuseria-Ernzerhof (HSE06) functional in combination with spin–orbit coupling (SOC) effect. The multi-valley feature of NdZnSbO compound augur favorably for band degeneracy, thus amplifying the power factor. Consequently, an optimal figure-of-merit (<em>ZT</em>) of 3.40 at 900 K is achieved for the <em>n</em>-type NdZnSbO compound. The present study delves deeply insights into the origins for the low thermal conductivity of NdZnSbO compound and proposes an optimization scheme to enhance overall thermoelectric performance.</p></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":null,"pages":null},"PeriodicalIF":13.1,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142228695","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hydrogenation of CO2 to p-xylene over ZnZrOx/hollow tubular HZSM-5 tandem catalyst","authors":"","doi":"10.1016/j.jechem.2024.08.038","DOIUrl":"10.1016/j.jechem.2024.08.038","url":null,"abstract":"<div><p>The conversion of CO₂ into specific aromatics by modulating the morphology of zeolites is a promising strategy. HZSM-5 zeolite with hollow tubular morphology is reported. The morphology of zeolite was precisely controlled, and the acid sites on its outer surface were passivated by steam-assisted crystallization method, so that the zeolite exhibits higher aromatic selectivity than sheet HZSM-5 zeolite and greater p-xylene selectivity than chain HZSM-5 zeolite. The tandem catalyst was formed by combining hollow tubular HZSM-5 zeolites with ZnZrO<em>_x</em> metal oxides. The para-selectivity of p-xylene reached 76.2% at reaction temperature of 320 °C, pressure of 3.0 MPa, and a flow rate of 2400 mL g⁻¹ h⁻¹ with an H₂/CO₂ molar ratio of 3/1. Further research indicates that the high selectivity of p-xylene is due to the pore structure of hollow tubular HZSM-5 zeolite, which is conducive to the formation of p-xylene. Moreover, the passivation of the acid site located on the outer surface of zeolite effectively prevents the isomerization of p-xylene. The reaction mechanism of CO₂ hydrogenation over the tandem catalyst was investigated using in-situ diffuse reflectance Fourier transform infrared spectroscopy and density functional theory. The results showed that the CO₂ to p-xylene followed a methanol-mediated route over ZnZrO<em>_x</em>/hollow tubular HZSM-5 tandem catalysts. In addition, the catalyst showed no significant deactivation in the 100 h stability test. This present study provides an effective strategy for the design of catalysts aimed at selectively preparing aromatics through CO₂ hydrogenation.</p></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":null,"pages":null},"PeriodicalIF":13.1,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142169036","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rational design of continuous and short-range lithium ion pathways based on polydopamine-anchored metal-organic frameworks for all-solid-state electrolytes","authors":"","doi":"10.1016/j.jechem.2024.08.036","DOIUrl":"10.1016/j.jechem.2024.08.036","url":null,"abstract":"<div><p>The immerging three dimensional (3D) metal-organic framework (MOF)-reinforced composite solid-state electrolytes have attracted great interest because of the enhanced ionic conductivity and mechanical properties. However, the defective spatial arrangement of MOFs restricted by fabrication methodology leads to insufficient lithium ion transport in electrolytes. Herein, a 3D interconnected MOF framework tailored for all-solid-state electrolytes is rationally designed by a universal polydopamine (PDA)-engineered “double-sided tape” strategy. The PDA serves as a double-sided tape, firmly adhering on the special single-layer Nylon grid as well as offering uniform nucleation sites to anchor the metal nodes to ensure continuous growth of well-ordered MOFs. Benefiting from the Lewis acid feature of MOFs and its cage effect toward TFSI⁻, a fast and homogeneous lithium ion transport can be achieved through the internal channels within neighboring MOFs and the continuous MOFs/polymer interfaces both along the short-range circumferential boundary of Nylon fiber. The resultant composite electrolytes exhibit high lithium ion conductivity and prominent mechanical properties, rendering excellent cyclic stability whether used in coin or pouch cells. This work demonstrates a widely applicable “double-sided tape” strategy for controllable spatial arrangement of MOF nanoparticles on optional substrates, which provides a scalable approach to rationally construct desired lithium ion pathways within composite electrolytes.</p></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":null,"pages":null},"PeriodicalIF":13.1,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142169035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unlocking the potential of unlabeled data: Self-supervised machine learning for battery aging diagnosis with real-world field data","authors":"","doi":"10.1016/j.jechem.2024.08.037","DOIUrl":"10.1016/j.jechem.2024.08.037","url":null,"abstract":"<div><p>Accurate aging diagnosis is crucial for the health and safety management of lithium-ion batteries in electric vehicles. Despite significant advancements achieved by data-driven methods, diagnosis accuracy remains constrained by the high costs of check-up tests and the scarcity of labeled data. This paper presents a framework utilizing self-supervised machine learning to harness the potential of unlabeled data for diagnosing battery aging in electric vehicles during field operations. We validate our method using battery degradation datasets collected over more than two years from twenty real-world electric vehicles. Our analysis comprehensively addresses cell inconsistencies, physical interpretations, and charging uncertainties in real-world applications. This is achieved through self-supervised feature extraction using random short charging sequences in the main peak of incremental capacity curves. By leveraging inexpensive unlabeled data in a self-supervised approach, our method demonstrates improvements in average root mean square errors of 74.54% and 60.50% in the best and worst cases, respectively, compared to the supervised benchmark. This work underscores the potential of employing low-cost unlabeled data with self-supervised machine learning for effective battery health and safety management in real-world scenarios.</p></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":null,"pages":null},"PeriodicalIF":13.1,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S209549562400593X/pdfft?md5=27add804d36049196e8e7750f9e4e465&pid=1-s2.0-S209549562400593X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142136617","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}