原子与分子物理学报2018，Vol.35Issue(3)：383-388,6.DOI:10.3969/j.issn.1000-0364.2018.03.004
单原子Pt增强α－Mo2C(0001)抗硫中毒特性机理的第一性原理研究
First principles study on the mechanism of improving sulfur tolerance of α－Mo2C(0001) by single atom Pt
摘要
Abstract
The tolerance of sulfur poisoning on both clean α－Mo2C(0001)and Pt/α－Mo2C(0001)surfaces are investigated using density functional theory(DFT)calculations with the periodic slab model.It is found that the adsorption of S,HS and H2S on the clean Mo2C(0001)surface is very strong(with the adsorption energies of －6.46,－4.15,and －1.54 eV,respectively).The introduction of Pt decreases the adsorption energies of S,HS and H2S on the Mo2C(0001)surface.When the sulfides are adsorbed on the Pt/Mo2C(0001)surface around the Pt atom,the adsorption energy of sulfide is decreased and the adsorption on the top position of Pt at-om has the smallest adsorption energy.The adsorption energy increases when the sulfides are farther away from Pt.Hence,the introduction of Pt can play an important role in protecting the catalytically active sites around Pt from the sulfur poisoning.It can be anticipated that the effect of sulfur tolerance can be further enhanced by in-creasing the coverage of Pt on Mo2C(0001).The present study provides guidance for the design of highly active and sulfur tolerant catalysts based on Mo2C.关键词
密度泛函理论/硫中毒/铂修饰/Mo2C/吸附能Key words
Density－functional theory/S poisoning/Pt modification/Mo2C/Adsorption energy分类
数理科学引用本文复制引用
孔维孟,杨宗献,张喜林,张岩星,毛建军,王始彦..单原子Pt增强α－Mo2C(0001)抗硫中毒特性机理的第一性原理研究[J].原子与分子物理学报,2018,35(3):383-388,6.基金项目
国家自然科学基金(11474086,11174070) （11474086,11174070）
