• Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
成果搜索

author:

Gu, Kaixuan (Gu, Kaixuan.) [1] | Lin, Sen (Lin, Sen.) [2]

Indexed by:

EI

Abstract:

Hydrogen spillover, involving the surface migration of dissociated hydrogen atoms from active metal sites to the relatively inert catalyst support, plays a crucial role in hydrogen-involved catalytic processes. However, a comprehensive understanding of how H atoms are driven to spill over from active sites onto the catalyst support is still lacking. Here, we examine the atomic-scale perspective of the H spillover process on a Pt/Cu(111) single atom alloy surface using machine-learning accelerated molecular dynamics calculations based on density functional theory. Our results show that when an impinging H2 dissociates at an active Pt site, the Pt atom undergoes deactivation due to the dissociated hydrogen atoms that attach to it. Interestingly, collisions between H2 and sticking H atoms facilitate H spillover onto the host Cu, leading to the reactivation of the Pt atom and the realization of a continuous H spillover process. This work underscores the importance of the interaction between gas molecules and adsorbates as a driving force in elucidating chemical processes under a gaseous atmosphere, which has so far been underappreciated in thermodynamic studies. © 2023 Wiley-VCH GmbH.

Keyword:

Atoms Catalyst activity Catalyst supports Density functional theory Molecular dynamics Phase interfaces Potential energy Quantum chemistry Reaction kinetics

Community:

  • [ 1 ] [Gu, Kaixuan]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350002, China
  • [ 2 ] [Lin, Sen]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350002, China

Reprint 's Address:

Email:

Show more details

Related Keywords:

Source :

Angewandte Chemie - International Edition

ISSN: 1433-7851

Year: 2023

Issue: 47

Volume: 62

1 6 . 1

JCR@2023

1 6 . 1 0 0

JCR@2023

JCR Journal Grade:1

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

Affiliated Colleges:

Online/Total:221/10033725
Address:FZU Library(No.2 Xuyuan Road, Fuzhou, Fujian, PRC Post Code:350116) Contact Us:0591-22865326
Copyright:FZU Library Technical Support:Beijing Aegean Software Co., Ltd. 闽ICP备05005463号-1