{"title":"Investigating water structure and dynamics at metal/water interfaces from classical, ab initio to machine learning molecular dynamics","authors":"Fei-Teng Wang , Jun Cheng","doi":"10.1016/j.coelec.2024.101605","DOIUrl":"10.1016/j.coelec.2024.101605","url":null,"abstract":"<div><div>Metal-water interfaces are central to a wide range of crucial processes, including energy storage, energy conversion, and corrosion. Understanding the detailed structure and dynamics of water molecules at these interfaces is essential for unraveling the fundamental mechanisms driving these processes at the molecular level. Experimentally, a detection of interfacial structure and dynamics with high temporal and spatial resolution is lacking. The advances in machine learning molecular dynamics are offering an opportunity to address this issue with high accuracy and efficiency. To offer insights into the structure and dynamics, this review summarizes the progress made in determining the structure and dynamics of interfacial water molecules using molecular dynamics simulations. The possible application of machine learning molecular dynamics to address the fundamental challenges of simulating metal/water interfaces are also discussed.</div></div>","PeriodicalId":11028,"journal":{"name":"Current Opinion in Electrochemistry","volume":"49 ","pages":"Article 101605"},"PeriodicalIF":7.9,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142701745","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"How simulations help better understand mechanism and design materials? Learning from aqueous zinc-ion batteries","authors":"Kun Zhang , Menglian Zheng","doi":"10.1016/j.coelec.2024.101600","DOIUrl":"10.1016/j.coelec.2024.101600","url":null,"abstract":"<div><div>Aqueous zinc-ion batteries (AZIBs) have attracted widespread attention for large-scale energy storage. However, most of the practical phenomena assocaited with AZIBs can only be explained by using infinitely modified model theories; thus, the underlying mechanisms of reactions in the AZIBs remains challenging to characterize. The dynamic evolution in AZIBs' response to applied bias potentials makes it difficult to accurately observe the behavior with current techniques in a non-vacuum environment. In response, theoretical simulations have been widely conducted to investigate the mechanisms of reactions occurring in the AZIBs. These theoretical simulations can considerably improve the understanding of the fundamental mechanisms, and further guide the AZIBs development. Density functional theory (DFT) calculations, molecular dynamics (MD) simulations and COMSOL simulations are three common approaches in the literature, which correspond to atomic-scale, molecular-scale and mesoscale analyses, respectively. Here, we summarize the key insights gained from these simulations to date and present our perspective on future research directions within this field.</div></div>","PeriodicalId":11028,"journal":{"name":"Current Opinion in Electrochemistry","volume":"49 ","pages":"Article 101600"},"PeriodicalIF":7.9,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142745608","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Lyuming Pan , Manrong Song , Nimra Muzaffar , Liuping Chen , Chao Ji , Shengxin Yao , Junhui Xu , Weixiong Wu , Yubai Li , Jie Chen , Jiayou Ren , Bin Liu , Lei Wei
{"title":"Salt cavern redox flow battery: The next-generation long-duration, large-scale energy storage system","authors":"Lyuming Pan , Manrong Song , Nimra Muzaffar , Liuping Chen , Chao Ji , Shengxin Yao , Junhui Xu , Weixiong Wu , Yubai Li , Jie Chen , Jiayou Ren , Bin Liu , Lei Wei","doi":"10.1016/j.coelec.2024.101604","DOIUrl":"10.1016/j.coelec.2024.101604","url":null,"abstract":"<div><div>Large-scale, long-duration energy storage systems are crucial to achieving the goal of carbon neutrality. Among the various existing energy storage technologies, redox flow batteries have the potential to store a significant amount of energy. In the redox flow battery system, the above-ground electrolyte storage tanks are usually bulky and expensive. Underground salt caverns, which have a space of hundred-thousand cubic meters, are being explored as potential alternatives to conventional electrolyte tanks for storing electrolytes. The salt caverns possess high safety, large storage capacity, constant temperature, and low cost, making salt cavern redox flow batteries promising next-generation energy storage systems in the era of carbon neutrality. This study reviews the fundamental concepts and research progress of salt cavern redox flow batteries and explores recently proposed organic active substances under near-neutral pH conditions. Prospects of salt cavern redox flow batteries are summarized and analyzed.</div></div>","PeriodicalId":11028,"journal":{"name":"Current Opinion in Electrochemistry","volume":"49 ","pages":"Article 101604"},"PeriodicalIF":7.9,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142701744","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
K. Sravan Kumar , S. Mateo , A.R. de la Osa , P. Sánchez , A. de Lucas-Consuegra
{"title":"Advancements in membrane-less electrolysis configurations: Innovations and challenges","authors":"K. Sravan Kumar , S. Mateo , A.R. de la Osa , P. Sánchez , A. de Lucas-Consuegra","doi":"10.1016/j.coelec.2024.101602","DOIUrl":"10.1016/j.coelec.2024.101602","url":null,"abstract":"<div><div>Ionic conductive membranes have provided significant advantages in low-temperature water electrolysis configurations, but their poor stability and high cost have prompted researchers to develop various types of membrane-less electrolysis configurations of reduced design complexity and lower costs. This paper reviews recent studies in the field, comparing the results obtained with different approaches and critically advising about the main advantages and challenges to be overcome. Notable among these is the electrolyte flow-by strategy, which uses closely spaced planar electrodes and laminar flow to keep hydrogen and oxygen bubbles separated without a membrane. Various other approaches have also been investigated such as: flow-through electrodes, bubbles free gas diffusion electrodes, organic-assisted electrolysis process and microbial electrolysis cells. The different approaches discussed on the manuscript generates significant interest within the scientific community, offering an opportunity to simplify innovative electrolysis configurations addressing new scientific challenges associated with traditional electrolysis methods.</div></div>","PeriodicalId":11028,"journal":{"name":"Current Opinion in Electrochemistry","volume":"49 ","pages":"Article 101602"},"PeriodicalIF":7.9,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142701788","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xu Xiao , Zhuojun Zhang , Aijing Yan , Yasen Hao , Kai Sun , Peng Tan
{"title":"Lithium oxalate-based lithium-carbon dioxide batteries with high energy efficiency","authors":"Xu Xiao , Zhuojun Zhang , Aijing Yan , Yasen Hao , Kai Sun , Peng Tan","doi":"10.1016/j.coelec.2024.101599","DOIUrl":"10.1016/j.coelec.2024.101599","url":null,"abstract":"<div><div>Developing rechargeable lithium-carbon dioxide batteries is regarded as a promising direction for next-generation energy storage systems. Stabilizing lithium oxalate as the final product for lithium-carbon dioxide batteries significantly decreases the overpotential and improves energy efficiency, accelerating the reaction kinetics. This work provides a timely report of the latest progress and the remaining challenges of lithium oxalate-based lithium-carbon dioxide batteries. The reaction products and mechanism based on two-electron oxalate products are introduced. The advances in electrocatalyst design are summarized. Moreover, electrolyte modulation, including the use of lithium salts and redox mediators, for improving energy efficiency is discussed. Future research should focus on solid/soluble catalyst stability and operating management. This work aims to support the continuous and robust advancement of rechargeable lithium-carbon dioxide batteries.</div></div>","PeriodicalId":11028,"journal":{"name":"Current Opinion in Electrochemistry","volume":"49 ","pages":"Article 101599"},"PeriodicalIF":7.9,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142701787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Congfan Zhao , Shu Yuan , Xiaojing Cheng , Fengdi Tu , Jingwei Zhou , Shuiyun Shen , Jiewei Yin , Xiaohui Yan , Junliang Zhang
{"title":"Applications of model electrode for investigations of reaction and transport issues in proton exchange membrane water electrolyzer","authors":"Congfan Zhao , Shu Yuan , Xiaojing Cheng , Fengdi Tu , Jingwei Zhou , Shuiyun Shen , Jiewei Yin , Xiaohui Yan , Junliang Zhang","doi":"10.1016/j.coelec.2024.101601","DOIUrl":"10.1016/j.coelec.2024.101601","url":null,"abstract":"<div><div>Limited by the poor understanding of reaction and transport related issues in the porous transport layers and catalyst layers from the conventional electrode-based characterizations, the electrode engineering method targeting to improve the proton exchange membrane water electrolysis performance is lacking in efficiency. Model electrodes, which refer to electrochemical devices for mimicking the reaction and transport processes in practical electrolyzers, have emerged recently to provide both temporal and spatial high-precision measurement for these issues. In this review, recently proposed different model electrode configurations to investigate the transport and reaction related issues in porous transport layers and catalyst layers are summarized, followed by a perspective of future efficient electrode engineering methods based on findings with the assistance of model electrodes.</div></div>","PeriodicalId":11028,"journal":{"name":"Current Opinion in Electrochemistry","volume":"49 ","pages":"Article 101601"},"PeriodicalIF":7.9,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142701786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Molecular copper catalysts for electro-reductive homocoupling of CO2 towards C2 compounds","authors":"Na Liu, Wen Ju, Robert Francke","doi":"10.1016/j.coelec.2024.101598","DOIUrl":"10.1016/j.coelec.2024.101598","url":null,"abstract":"<div><div>The electrochemical CO<sub>2</sub> reduction reaction (eCO<sub>2</sub>RR) to multi-carbon products holds the potential to generate valuable building blocks for production of chemicals using renewable electricity, thereby diminishing the dependence on fossil feedstocks. The crucial mechanistic step in this process involves the electrochemical C–C coupling, primarily taking place on metallic Cu surfaces. However, these metallic surfaces pose mechanistic unclarities due to their structural complexity, leading to intricate mechanistic paths and difficulties in identifying the genuine catalytically active sites. In contrast, molecular catalysts with well-defined structures may offer distinctive active sites for the reaction, although their utilization remains relatively unexplored. Recent advancements in Cu-based organometallic structures have demonstrated significant potential for eCO<sub>2</sub>RR, particularly in C–C coupling toward C<sub>2</sub> products such as C<sub>2</sub>H<sub>4</sub> and C<sub>2</sub>H<sub>5</sub>OH. These developments are summarized and discussed herein, both in terms of catalyst development and mechanistic understanding.</div></div>","PeriodicalId":11028,"journal":{"name":"Current Opinion in Electrochemistry","volume":"49 ","pages":"Article 101598"},"PeriodicalIF":7.9,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142701785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Determination of the reaction orders for electrode reactions","authors":"Er-Fei Zhen, Bing-Yu Liu, Dong-Chen Zhao, Jing-Zhe Zhu, Yan-Xia Chen","doi":"10.1016/j.coelec.2024.101597","DOIUrl":"10.1016/j.coelec.2024.101597","url":null,"abstract":"<div><div>Information of reaction orders is prerequisite in unveiling the mechanism(s) of complex electrocatalytic reactions, which is of great help in benchmarking the intrinsic electrocatalytic performance and in establishing the structure–activity relationship. However, electrochemical reaction orders for only few electrocatalytic reactions have hitherto been unambiguously quantified, due to the complexities of the reaction themselves and the complexities of interfacial environments. The apparent reaction orders may depend on the coverage of the adsorbed reactant, reactive intermediates at the electrode interface, their adsorption behavior, the occurrence of parallel pathways as well as existence pre or postchemical reactions. In this short review, theories and methods used for determination of the reaction orders for electrode reactions are summarized and exemplified by taking hydrogen evolution/oxidation reaction (HER/HOR) and oxygen reduction reaction (ORR) under rotating disk electrode configuration as model reactions. Frequently encountered challenges in accurate determination the reaction orders for complex electrocatalytic reactions are discussed.</div></div>","PeriodicalId":11028,"journal":{"name":"Current Opinion in Electrochemistry","volume":"48 ","pages":"Article 101597"},"PeriodicalIF":7.9,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142528394","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Electrochemical systems for renewable energy conversion and storage: Focus on flow batteries and regenerative fuel cells","authors":"Fengjia Xie , Xuming Zhang , Zhefei Pan","doi":"10.1016/j.coelec.2024.101596","DOIUrl":"10.1016/j.coelec.2024.101596","url":null,"abstract":"<div><div>As the global shift towards renewable energy accelerates, energy storage solutions capable of providing long-duration, large-scale storage will be critical. Flow batteries and regenerative fuel cells have the potential to play a pivotal role in this transformation by enabling greater integration of variable renewable generation and providing resilient, grid-scale energy storage. This review provides an overview of the working principles of flow batteries and regenerative fuel cells mediated by ammonia, including the hardware, electrochemical reactions, and general performance. The recent advances in flow batteries are highlighted, covering the electrode design and modifications as well as electrolyte design and innovations. The recent advances in regenerative fuel cells are also discussed, focusing on membrane electrode assembly construction and system optimization.</div></div>","PeriodicalId":11028,"journal":{"name":"Current Opinion in Electrochemistry","volume":"48 ","pages":"Article 101596"},"PeriodicalIF":7.9,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142528392","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Li Yu , Bin Tian , Wentao Huang , Xiaochun Zhou , Weihong Li
{"title":"Advancements in ordered membrane electrode assembly (MEA) for water electrolysis","authors":"Li Yu , Bin Tian , Wentao Huang , Xiaochun Zhou , Weihong Li","doi":"10.1016/j.coelec.2024.101595","DOIUrl":"10.1016/j.coelec.2024.101595","url":null,"abstract":"<div><div>Proton exchange membrane (PEM) and anion exchange membrane (AEM) water electrolyzers exhibit superior efficiency and produce higher purity hydrogen compared to traditional alkaline water electrolyzers due to their membrane electrode assembly (MEA) design. However, random structures presented in current MEA designs introduce significant transport resistance for electrons and mass (ion, gas and liquid), consequently degrading the overall performance of electrolyzes. In contrast, ordered MEA structures are characterized by well-defined arrangements of pores, channels or pathways within catalyst layers (CLs), porous transport layers (PTLs), and ion exchange membranes (IEMs). These ordered configurations facilitate efficient highways for the transfer of electrons and mass. Recent diverse ordered MEA designs have demonstrated significant improvements in overall electrochemical efficiency in both PEM and AEM water electrolyzers. In this review, we will examine recent advancements in ordered MEA designs for water electrolyzers focusing on innovations in fabrication methods and interface morphologies, as well as their electrolysis performance. This review may provide comprehensive guidelines for designing ordered MEAs for both PEM and AEM electrolyzers.</div></div>","PeriodicalId":11028,"journal":{"name":"Current Opinion in Electrochemistry","volume":"48 ","pages":"Article 101595"},"PeriodicalIF":7.9,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142528393","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}