Issue 2, 2023

New horizons of MBenes: highly active catalysts for the CO oxidation reaction

Abstract

The search for materials with high intrinsic carbon monoxide oxidation reaction (COOR) catalytic activity is critical for enhancing the efficiency of reducing CO contamination. COOR catalysts, however, have long relied heavily on noble metals and CeO2. Herein, in order to search for non-noble COOR catalysts that are more active than CeO2, 18 oxygen-functionalized MBenes with orthorhombic and hexagonal crystal structures, denoted as orth-M2B2O2 and hex-M2B2O2 (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W), were investigated in terms of their COOR catalytic activity by high-throughput first-principles calculations. Hex-Mo2B2O2, orth-Mo2B2O2, hex-V2B2O2 and hex-Cr2B2O2 were found to be more active than CeO2 and possess structural stability below 1000 K, showing the potential to replace CeO2 as the substrates of COOR catalysts. Moreover, orth-Mo2B2O2, hex-V2B2O2 and hex-Cr2B2O2 exhibit even higher COOR catalytic activity than Pt–CeO2 and Au–CeO2, and are expected to be applied as COOR catalysts directly. Further investigations showed that the formation energy of oxygen vacancies could be used as the descriptor of COOR catalytic activity, which would help to reduce the amount of calculations significantly during the catalyst screening process. This work not only reports a series of 2D materials with high COOR catalytic activity and opens up a new application area for MBenes, but also provides a reliable strategy for highly efficient screening for COOR catalysts.

Graphical abstract: New horizons of MBenes: highly active catalysts for the CO oxidation reaction

Supplementary files

Article information

Article type
Communication
Submitted
14 10 2022
Accepted
08 12 2022
First published
08 12 2022

Nanoscale, 2023,15, 483-489

New horizons of MBenes: highly active catalysts for the CO oxidation reaction

B. Zhang, J. Zhou and Z. Sun, Nanoscale, 2023, 15, 483 DOI: 10.1039/D2NR05705K

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