The Bell-Evans-Polanyi relation for hydrogen evolution reaction from first-principles  

作　　者：Timothy T.Yang Wissam A.Saidi 

机构地区：[1]Department of Materials Science and Engineering,University of Pittsburgh,Pittsburgh,PA 15260,USA [2]Department of Energy,National Energy Technology Laboratory,Pittsburgh,PA 15236,USA

出　　处：《npj Computational Materials》2024年第1期2220-2225,共6页计算材料学(英文)

基　　金：the National Science Foundation(Award No.CBET-2130804);Computational support was provided in part by the University of Pittsburgh Center for Research Computing through the resources provided on the H2P cluster,which is supported by NSF(Award No.OAC-2117681).

摘　　要：The versatile Bell-Evans-Polanyi(BEP)relation stipulates the kinetics of a reaction in terms of thermodynamics.Herein,we establish the BEP relation for the hydrogen evolution reaction(HER)from fundamental electrochemical principles leveraging the Butler-Volmer relation for a one-step,oneelectron process and the transition state theory.Based on first-principles investigations of HER mechanisms on fourteen metal electrodes,we firmly justify the BEP relation solely using an easy-to compute hydrogen adsorption free energy and universal electrochemical constants.

关 键 词：THEORY RELATION PRINCIPLES 

分 类 号：O64[理学—物理化学]