Theoretical insight into oxidation catalysis of chromite spinel MCr2O4 (M = Mg, Co, Cu, and Zn): Volcano plot for oxygen-vacancy formation and catalytic activity

[Display omitted] •The most stable termination of MCr2O4(111) and CuCr2O4(100) was obtained.•CO oxidation on MCr2O4(M=Mg, Co, Cu, Zn) stable surface was calculated.•Catalytic activity increases following the order MgCr2O4

Saved in:
Bibliographic Details
Published in:Journal of catalysis 2021-01, Vol.393, p.30-41
Main Authors: Zhao, Peng, Ehara, Masahiro, Satsuma, Atsushi, Sakaki, Shigeyoshi
Format: Article
Language:English
Subjects:
Chromite spinel
CO oxidation
DFT + U
MCr2O4
O vacancy
Reaction mechanism
Volcano plot
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:[Display omitted] •The most stable termination of MCr2O4(111) and CuCr2O4(100) was obtained.•CO oxidation on MCr2O4(M=Mg, Co, Cu, Zn) stable surface was calculated.•Catalytic activity increases following the order MgCr2O4
ISSN:0021-9517
1090-2694
DOI:10.1016/j.jcat.2020.11.006