AUTHOR=Han Jian-Wei , Bian Wei-Yue , Zhang Yue-Yu , Zhang Meng 

TITLE=Fe@χ3-borophene as a promising catalyst for CO oxidation reaction: A first-principles study

JOURNAL=Frontiers in Chemistry

VOLUME=10

YEAR=2022

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2022.1008332

DOI=10.3389/fchem.2022.1008332

ISSN=2296-2646

ABSTRACT=<p>A novel single-atom catalyst of Fe adsorbed on χ<sub>3</sub>-borophene has been proposed as a potential catalyst for CO oxidation reaction (COOR). Quantitative pictures have been provided of both the stability of Fe@χ<sub>3</sub>-borophene and various kinetic reaction pathways using first-principles calculations. Strong adsorption energy of -3.19 eV and large diffusion potential of 3.51 eV indicates that Fe@χ<sub>3</sub>-borophene is highly stable. By exploring reaction mechanisms for COOR, both Eley-Ridel (E-R) and trimolecule E-R (TER) were identified as possible reaction paths. Low reaction barriers with 0.49 eV of E-R and 0.57 eV of TER suggest that Fe@χ<sub>3</sub>-borophene is a very promising catalyst for COOR. Charge transfer between the χ<sub>3</sub>-borophene and CO, O<sub>2</sub> and CO<sub>2</sub> gas molecules plays a key role in lowering the energy barrier during the reactions. Our results propose that Fe@χ<sub>3</sub>-borophene can be a good candidate of single-atom catalyst for COOR with both high stability and catalytic activity.</p>