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

Authors

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