{"title":"基于第一原理的电化学反应大规范计算","authors":"Ryosuke Jinnouchi","doi":"10.1149/1945-7111/ad7326","DOIUrl":null,"url":null,"abstract":"This article introduces the first principles-based grand-canonical formalisms of several representative electronic structure calculation methods in electrochemistry, which are essential for elucidating the atomic-scale mechanisms of electrochemical reactions and discovering the guiding principles for designing advanced materials. While most applications still rely on approximate structures obtained by static calculations at absolute zero, the foundational theories of more rigorous molecular dynamics simulations are also developing. I discuss methods that combine these theories with emerging machine-learning interatomic potentials, suggesting that this approach could pave the way to predict the thermodynamics and kinetics of electrochemical reactions at finite temperatures purely from first principles.","PeriodicalId":17364,"journal":{"name":"Journal of The Electrochemical Society","volume":"99 1","pages":""},"PeriodicalIF":3.1000,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Grand-Canonical First Principles-Based Calculations of Electrochemical Reactions\",\"authors\":\"Ryosuke Jinnouchi\",\"doi\":\"10.1149/1945-7111/ad7326\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"This article introduces the first principles-based grand-canonical formalisms of several representative electronic structure calculation methods in electrochemistry, which are essential for elucidating the atomic-scale mechanisms of electrochemical reactions and discovering the guiding principles for designing advanced materials. While most applications still rely on approximate structures obtained by static calculations at absolute zero, the foundational theories of more rigorous molecular dynamics simulations are also developing. I discuss methods that combine these theories with emerging machine-learning interatomic potentials, suggesting that this approach could pave the way to predict the thermodynamics and kinetics of electrochemical reactions at finite temperatures purely from first principles.\",\"PeriodicalId\":17364,\"journal\":{\"name\":\"Journal of The Electrochemical Society\",\"volume\":\"99 1\",\"pages\":\"\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2024-09-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of The Electrochemical Society\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.1149/1945-7111/ad7326\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"ELECTROCHEMISTRY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of The Electrochemical Society","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1149/1945-7111/ad7326","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ELECTROCHEMISTRY","Score":null,"Total":0}
Grand-Canonical First Principles-Based Calculations of Electrochemical Reactions
This article introduces the first principles-based grand-canonical formalisms of several representative electronic structure calculation methods in electrochemistry, which are essential for elucidating the atomic-scale mechanisms of electrochemical reactions and discovering the guiding principles for designing advanced materials. While most applications still rely on approximate structures obtained by static calculations at absolute zero, the foundational theories of more rigorous molecular dynamics simulations are also developing. I discuss methods that combine these theories with emerging machine-learning interatomic potentials, suggesting that this approach could pave the way to predict the thermodynamics and kinetics of electrochemical reactions at finite temperatures purely from first principles.
期刊介绍:
The Journal of The Electrochemical Society (JES) is the leader in the field of solid-state and electrochemical science and technology. This peer-reviewed journal publishes an average of 450 pages of 70 articles each month. Articles are posted online, with a monthly paper edition following electronic publication. The ECS membership benefits package includes access to the electronic edition of this journal.