摘要
采用密度泛函理论计算了Hg、HgCl、HgCl_2在CeO_2(111)表面的吸附构型、吸附能和态密度。结果表明,Hg在CeO_2(111)表面属于弱化学吸附。HgCl与CeO_2(111)表面为强化学吸附,是反应的重要中间体。HgCl_2在CeO_2(111)表面是物理吸附,易发生解离,脱除。氯对于汞的吸附和氧化产生较强的影响,这与实验结果相一致。基于计算结果,得到汞在CeO_2(111)表面的反应机理。
Using density functional theory（DFT）, the adsorption configuration, adsorption energies and density of states for Hg, HgC1, HgCI2 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 important reaction 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.
出处
《材料科学与工程学报》
CAS
CSCD
北大核心
2017年第4期559-563,574,共6页
Journal of Materials Science and Engineering
基金
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)
