Atomic reconstruction and oxygen adsorption behavior of the pyrite (100) surface: a DFT study-Reference-Cited by-同舟云学术

Atomic reconstruction and oxygen adsorption behavior of the pyrite (100) surface: a DFT study

Published:2023 Issue:12 Volume:25 Page:8826-8835
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Chen Manjiao¹²^ORCID,Hu Xinjun¹,Zhou Xinjun¹,Li Xiulan¹,Tian Jianping¹

Affiliation:

1. School of Mechanical Engineering, Sichuan University of Science & Engineering, Zigong 643000, China

2. Faculty of materials science and engineering, Kunming University of Science and Technology, Kunming 650093, China

Abstract

Sn and –[Fe–S]n– structures will form on the reconstructed surface of FeS2, and the binding energy of Sn to the matrix is lower than that of –[Fe–S]n–. The cohesive energy of Sn is higher than that of –[Fe–S]n–, so the –[Fe–S]n– structure is more easily oxidized than Sn.

Funder

National Key Research and Development Program of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP00039G

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