脱氢
六方氮化硼
丙烷
空位缺陷
硼
密度泛函理论
材料科学
Atom(片上系统)
催化作用
氮化硼
化学物理
结晶学
纳米技术
化学
计算化学
有机化学
嵌入式系统
计算机科学
石墨烯
作者
Chuanye Xiong,Sheng Dai,Zili Wu,De‐en Jiang
出处
期刊:Chemcatchem
[Wiley]
日期:2022-03-16
卷期号:14 (9)
被引量:5
标识
DOI:10.1002/cctc.202200133
摘要
Abstract Single‐atom catalysts embedded in N‐doped graphene have attracted great interest recently, but the hexagonal boron nitride (h‐BN) is much less explored as a support. Using first principles density function theory and molecular dynamics, here we investigate the stability of Pt, Au, and Ru single atoms anchored at B and N vacancies on h‐BN. We find that Pt and Ru single atoms are much more stable than Au on h‐BN. We further examine propane dehydrogenation on these single‐atom catalysts and find that Pt 1 at the B vacancy in h‐BN and Ru 1 at the N vacancy in h‐BN show excellent activity for propane dehydrogenation, as evidenced by low energy barriers for both dehydrogenation steps. Our work suggests that Pt and Ru single atoms anchored at vacancy sites in h‐BN could be promising for propane dehydrogenation.
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