Volume 229, 2021

Structure reconstruction of metal/alloy in reaction conditions: a volcano curve?

Abstract

Recent in situ works have shown extensive evidence of the dramatic and reversible structure reconstructions of metal and alloy materials in reaction conditions. The reconstructions are of primary interest because they could lead to alternative catalytic mechanisms during real reactions. However, how the catalyst structure evolves under the pressures relevant to industrial applications (>1 atm) is so far unexplored. In our recent works, we have developed multiscale theoretical models to give reliable and precise predictions of the equilibrium shapes of metal nanoparticles and of the segregation properties of alloy surfaces at a given temperature and gas pressure. The theoretical predictions have been successfully used in interoperations of various in situ experimental observations. In this work, we applied these methods to study the detailed structural information of metal NPs and of bimetallic alloys at the temperature from 300 to 1000 K and the gas pressure from 10 to 107 Pa. The results show, in some cases, both the gas-induced shape change and the gas-induced segregation change are maximized when the gas adsorption is ‘just right’. The fraction of the low-coordinated sites of the metal NP shows a volcano-like curve with pressure at a constant temperature. A similar volcano shape could also be found in the plot of the environmental segregation energy as functions of temperature and pressure. The similar gas effects at low pressure and at high pressure indicate the structural information obtained in laboratory environments (<1 atm) could be of use to understanding the catalysts structure reconstruction in industrial conditions (>1 atm).

Graphical abstract: Structure reconstruction of metal/alloy in reaction conditions: a volcano curve?

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
08 des 2019
Accepted
17 jan 2020
First published
20 jan 2020

Faraday Discuss., 2021,229, 62-74

Structure reconstruction of metal/alloy in reaction conditions: a volcano curve?

J. Meng, B. Zhu and Y. Gao, Faraday Discuss., 2021, 229, 62 DOI: 10.1039/C9FD00128J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements