Adsorption of CO on single-atom alloy surfaces: A density functional theory study

Authors

  • Jian Hurl A. Asiado Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Allan Abraham B. Padama Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Darwin B. Putungan Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Renebeth B. Payod Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Alexandra B. Santos-Putungan Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Koji Shimizu Department of Materials Engineering, The University of Tokyo, Japan
  • Roland D. Copino Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

Abstract

Using DFT-based calculations, the adsorption of CO on single-atom alloy (SAA) surfaces was investigated to explore better catalytic properties of metals for CO2 reduction reaction (CO2RR). The adsorption energies of CO on monometallic surfaces and on 72 combinations of SAA surfaces were determined as the computational descriptor in our CO2 reduction analysis. Based on this descriptor, it was found that eight (8) SAA surfaces, namely Cu-Au(111), Pd-Au(111), Cu-Ag(111), Pd-Ag(111), Ag-Cu(111), Au-Cu(111), Pd-Cu(111), and Pt-Cu(111) can potentially facilitate the further reduction of CO2. Other types of descriptors can be further probed for the performance of these metals to the competing reaction, the hydrogen evolution reaction (HER).

Downloads

Issue

Article ID

SPP-2022-3E-06

Section

Condensed Matter Physics and Materials Science

Published

2022-10-08

How to Cite

[1]
JHA Asiado, AAB Padama, DB Putungan, RB Payod, AB Santos-Putungan, K Shimizu, and RD Copino, Adsorption of CO on single-atom alloy surfaces: A density functional theory study, Proceedings of the Samahang Pisika ng Pilipinas 40, SPP-2022-3E-06 (2022). URL: https://proceedings.spp-online.org/article/view/SPP-2022-3E-06.