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Author:

He, Yucheng (He, Yucheng.) | Hai, Pengqi (Hai, Pengqi.) | Wu, Chao (Wu, Chao.)

Indexed by:

EI SCIE Scopus Engineering Village

Abstract:

Nanocatalysts, due to their small size and/or lattice mismatch among hetero components, undergo strain. During a reaction, adsorbates as well as strain may cause the catalyst's surface to reorganize, which can lead to great changes in the reaction energetics and structures of reaction intermediates. Surface restructure is more prominent for certain metals than others. To better utilize strain to affect reaction, we need first to properly characterize transition metals according to their surface property change caused by adsorbates and strain. Using density functional theory (DFT) calculations, the synergistic effect of a representative adsorbate O∗ and strain (biaxial, ±5%) on the close-packed surfaces of 27 transition metals are systematically investigated. The metals can be roughly characterized as strain-sensitive or strain-insensitive using three descriptors: two variations of the O formation energy both in the absolute (ΔEform) and relative sense (ΔEform%), and the maximum vertical displacement of metal atoms (Zi). For strain-sensitive metals, the criteria are ΔEform > 0.60 eV, ΔEform% > 20% and Zi > 0.50 Å within the considered strain variation range. According to the isolated O∗ model, Zn and Cd are found to be strain-sensitive, while Zn, Cd, Pt, and Au are screened out as strain-sensitive metals when using the double-O∗ model with two neighboring O∗ adatoms, suggesting the categorization is strongly O coverage dependent. In principle, for these strain-sensitive transition metals, strain can be effectively utilized to control the energetics, selectivity, and mechanism of reactions involving O∗ adatoms. © 2022 The Royal Society of Chemistry and the Centre National de la Recherche Scientifique.

Keyword:

Adatoms Density functional theory Gas adsorption Lattice mismatch Nanocatalysts Oxygen Reaction intermediates Transition metals

Author Community:

  • [ 1 ] [He, Yucheng]Frontier Institute of Science and Technology, Xi'An Jiaotong University, Shaanxi, Xi'an; 710049, China
  • [ 2 ] [Hai, Pengqi]Frontier Institute of Science and Technology, Xi'An Jiaotong University, Shaanxi, Xi'an; 710049, China
  • [ 3 ] [Wu, Chao]Frontier Institute of Science and Technology, Xi'An Jiaotong University, Shaanxi, Xi'an; 710049, China

Reprint Author's Address:

  • C. Wu;;Frontier Institute of Science and Technology, Xi'An Jiaotong University, Xi'an, Shaanxi, 710049, China;;email: chaowu@xjtu.edu.cn;;

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Source :

New Journal of Chemistry

ISSN: 1144-0546

Year: 2021

Issue: 5

Volume: 46

Page: 2178-2188

3 . 5 9 1

JCR@2020

ESI Discipline: CHEMISTRY;

ESI HC Threshold:32

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 2

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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