材料科学与工程学报2017，Vol.35Issue(4)：559-563,574,6.DOI:10.14136/j.cnki.issn 1673-2812.2017.04.009
用密度泛函理论研究汞在CeO2(111)表面的吸附
Density Functional Theory Study of Mercury Adsorption on the CeO2 (111) Surface
摘要
Abstract
Using density functional theory(DFT),the adsorption configuration,adsorption energies and density of states for Hg,HgC1,HgCl2 on CeO2 (111) surface were calculated.The calculated results show that the adsorption of Hg and HgC1 on CeO2 (111) surface are mainly chemisorption.The adsorption energy of HgCl on CeO2(111) surface is stronger than that of Hg,which indicates that the HgCl-surface is an importantreaction intermediate.HgCl2 adsorption on CeO2(111) surface is physisorption,such that it is easy to remove from the CeO2 (111) surface.The chlorine species has a strong effect on the mercury adsorption and oxidation,which is consistent with the available experimental results.Based on the calculation results,the reaction mechanism of mercury on CeO2 (111) surface is proposed.关键词
汞/CeO2 (111)表面/密度泛函理论/吸附Key words
mercury/CeO2 (111) surface/density functional theory/adsorption分类
化学化工引用本文复制引用
陆玉,张秋香,周小亮,陆洪彬,许琦..用密度泛函理论研究汞在CeO2(111)表面的吸附[J].材料科学与工程学报,2017,35(4):559-563,574,6.基金项目
南通市应用研究计划资助项目(BK2014026),中央高校基本科研业务费专项资金资助项目(021314380019),国家自然科学基金资助项目(51501088) （BK2014026）
