H_(2)O分子在Ni(111)表面O-H键断裂反应的实验设计  

Design of Experiment on the O—H Bond Cleavage Mechanisms of H_(2)O on the Ni(111)Surface

作　　者：刘绍丽 焉炳飞 李文佐[1] LIU Shaoli;YAN Bingfei;LI Wenzuo(School of Chemistry and Chemical Engineering,Yantai University,Yantai 264005,Shandong,China)

机构地区：[1]烟台大学化学化工学院,山东烟台264005

出　　处：《实验室研究与探索》2021年第11期23-26,共4页Research and Exploration In Laboratory

基　　金：国家自然科学基金项目(21803052);山东省自然科学基金项目(ZR2018LB017);烟台大学教学改革研究项目(jyxm2020017)。

摘　　要：使用密度泛函理论对Ni(111)表面H_(2)O分子解离机理进行了计算实验设计。表面物种H原子、O原子和OH基团在fcc位稳定吸附,H_(2)O分子在顶位稳定吸附。H_(2)O分子的一个O—H键断裂,得到OH+H,OH基团容易进一步发生歧化反应生成O+H_(2)O,即在Ni(111)表面,H_(2)O分子解离的机理过程为两步:(1)H_(2)O=OH+H;(2)2OH=O+H_(2)O。水的最终解离产物是O和H原子。该实验以结构化学知识为基础,使用Materials Studio软件设计分子构型,运用VASP程序软件包进行计算,从分子尺度上研究水分子的行为,更好地理解水与金属表面的相互作用,可为催化计算类实验的开展提供思路。The H_(2)O dissociation mechanism on Ni(111)surface was designed by means of density functional theory.The surface species H,O and OH groups are stably adsorbed at the fcc site,while H_(2)O molecule is stably adsorbed at the top site.H_(2)O molecule dissociates into OH+H,then OH groups disproportionate to form O+H_(2)O,namely,on the Ni(111)surface,H_(2)O dissociation is a two-step process:(1)H_(2)O=OH+H;(2)2 OH=O+H_(2)O.The final dissociation products of water are O and H atoms.Based on the knowledge of structural chemistry,the experiment uses Materials Studio software to design the molecular configuration and VASP software package to calculate.The behavior of water molecules is studied on the molecular level and the interaction between water and metal surface would be better understood,which can provide ideas for the development of catalytic calculation experiments and can promote students’understanding of knowledge of structural chemistry.

关 键 词：水解离 O—H键断裂 密度泛函理论 

分 类 号：O641.1[理学—物理化学] G642.3[理学—化学]