脱氢
MXenes公司
化学
丙烷
催化作用
铂金
丙烯
反应性(心理学)
金属
密度泛函理论
无机化学
选择性
解吸
化学工程
物理化学
计算化学
有机化学
吸附
医学
替代医学
病理
工程类
作者
Changqing Chu,Baoyu Chen,Shenggang Li,Yuhan Sun,Ke Liu
标识
DOI:10.1016/j.jcat.2023.06.031
摘要
Contradiction between catalytic activity and coking-resistivity of propane dehydrogenation (PDH) has been a major concern. Here, the potential of using pristine MXenes as supports in stabilizing Pt atomically thin noble metal layers (ATNLs) for catalyzing PDH was evaluated by first-principles calculations and microkinetic simulations. Various electronic structure analyses demonstrated that the MXenes could stabilize Pt ATNLs via strong metal–metal bonding, leading to expanded Pt lattice constants, and accumulated electron density on Pt. Consequently, MXene-supported Pt ATNLs favored propylene desorption over further dehydrogenation, contributing to higher propylene selectivity and anti-coking ability. In particular, the Pt ATNLs on Mo2C and W2C showed comparable activity with the pure Pt (1 1 1) surface, but might improve the anti-coking ability by 4 to 6 orders of magnitude. Finally, propylene binding strength, which could be explained by the d-band theory, was identified as an effective indicator in determining PDH reactivity and anti-coking ability.
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