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
孔维孟;杨宗献;张喜林;张岩星;毛建军;王始彦
【期刊名称】《原子与分子物理学报》 【年(卷),期】2024(035)003
【摘要】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
the
of
S,HS
and are
H2S
on on
the the
Mo2C(0001)surface.When sulfides adsorbed
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.%采
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
