Hydrogen evolution reaction between small-sized Zr_(n)(n=2–5)clusters and water based on density functional theory

作     者：唐雷雷 史顺平 宋永 胡家宝 刁凯 蒋静 段湛江 陈德良 Lei-Lei Tang;Shun-Ping Shi;Yong Song;Jia-Bao Hu;Kai Diao;Jing Jiang;Zhan-Jiang Duan;De-Liang Chen

作者机构：College of Mathematics and PhysicsChengdu University of TechnologyChengdu 610059China School of Physics and ElectronicsGuizhou Education UniversityGuiyang 550018China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2023年第32卷第6期

页      面：429-434页

核心收录：

学科分类：081702[工学-化学工艺] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070203[理学-原子与分子物理] 0702[理学-物理学] 

基　　金：Project supported by the Open Research Fund of Computational Physics Key Laboratory of Sichuan Province,Yibin University,China(Grant No.YBXYJSWL-ZD-2020-005) the Student’s Platform for Innovation and Entrepreneurship Training Program,China(Grant No.S202110616084)。 

主　　题：density functional theory hydrogen evolution reaction NBO analysis reaction pathways 

摘      要：Density functional theory(DFT)is used to calculate the most stable structures of Zr_(n)(n=2-5)clusters as well as the adsorption energy values of Zr_(n)(n=2-5)clusters after adsorbing single water molecule.The results reveal that there is a significant linear relationship between the adsorption energy values and the energy gaps of the Zr_(n)(n=2-5)clusters.Furthermore,the calculations of the reaction paths between Zr_(n)(n=2-5)and single water molecule show that water molecule can react with Zr_(n)(n=2-5)clusters to dissociate,producing hydrogen,and O atoms mix with the clusters to generate Zr_(n)O(n=2-5),all of which are exothermic reactions.According to the released energy,the Zr4 cluster is the most efficient in Zr_(n)(n=2-5)clusters reacting with single water molecule.The natural population analysis(NPA)and density of states(DOS)demonstrate the production of hydrogen and orbital properties in different energy ranges,respectively,jointly forecasting that Zr_(n)O(n=2-5)will probably continue to react with more water molecules.Our findings contribute to better understanding of Zr s chemical reactivity,which can conduce to the development of effective Zr-based catalysts and hydrogen-production methods.