Ab initio investigation of atomic hydrogen adsorption on Au(111)-based single-atom alloy surfaces

Authors

Viejay Z. Ordillo Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Dave Son P. Bico 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
Darwin B. Putungan Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Koji Shimizu Department of Materials Engineering, The University of Tokyo
Allan Abraham B. Padama Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

Abstract

In recent years, single-atom alloy (SAA) catalysts have emerged as a new platform for heterogeneous catalysis due to their exceptional catalytic performance at a single-atom level precision. However, there are currently limited computational studies that delved into utilizing Au(111)-based SAAs for selective hydrogenation. This work presents a DFT-based approach to understanding the interaction between atomic H and Au(111)-based SAA surfaces. Results from energetic, and geometric analyses show that Ni-Au(111) SAA exhibits a well-balanced H adsorption which is key to facilitating selective hydrogenation. This is further supported by electronic structure analyses which show that a fairly even charge redistribution from its component elements is present.

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Issue

2022: Proceedings of the 40th Samahang Pisika ng Pilipinas Physics Conference

Article ID

SPP-2022-3B-05

Section

Condensed Matter Physics and Materials Science

Published

2022-10-01

How to Cite

[1]

VZ Ordillo, DSP Bico, AB Santos-Putungan, DB Putungan, K Shimizu, and AAB Padama, Ab initio investigation of atomic hydrogen adsorption on Au(111)-based single-atom alloy surfaces, Proceedings of the Samahang Pisika ng Pilipinas 40, SPP-2022-3B-05 (2022). URL: https://proceedings.spp-online.org/article/view/SPP-2022-3B-05.