Computational Screening of a Single-Atom Catalyst Supported by Monolayer Nb2S2C for Oxygen Reduction Reaction
Document Type
Article
Publication Date
2-1-2024
Abstract
The search for high-performance catalysts to improve the catalytic activity for an oxygen reduction reaction (ORR) is crucial for developing a proton exchange membrane fuel cell. Using the first-principles method, we have performed computational screening on a series of transition metal (TM) atoms embedded in monolayer Nb2S2C to enhance the ORR activity. Through the scaling relationship and volcano plot, our results reveal that the introduction of a single Ni or Rh atom through substitutional doping into monolayer Nb2S2C yields promising ORR catalysts with low overpotentials of 0.52 and 0.42 V, respectively. These doped atoms remain intact on the monolayer Nb2S2C even at elevated temperatures. Importantly, the catalytic activity of the Nb2S2C doped with a TM atom can be effectively correlated with an intrinsic descriptor, which can be computed based on the number of d orbital electrons and the electronegativity of TM and O atoms.
Keywords
Fuel-cell, trends, electrocatalysis, electrolysis, oxidation, graphene, hydrogen, origin, water
Divisions
PHYSICS
Funders
Ministry of Education, Malaysia (FRGS/1/2021/STG07/UM/02/1),Ministry of Higher Education Malaysia via the Fundamental Research Grant Scheme,Universiti Malaya
Publication Title
Langmuir
Volume
40
Issue
7
Publisher
American Chemical Society
Publisher Location
1155 16TH ST, NW, WASHINGTON, DC 20036 USA