Theoretical Study on the High HER/OER Electrocatalytic Activities of 2D GeSi, SnSi, and SnGe Monolayers and Further Improvement by Imposing Biaxial Strain or Doping Heteroatoms

Cuimei Li; Guangtao Yu; Xiaopeng Shen; Ying Li; Wei Chen

doi:10.3390/molecules27165092

Theoretical Study on the High HER/OER Electrocatalytic Activities of 2D GeSi, SnSi, and SnGe Monolayers and Further Improvement by Imposing Biaxial Strain or Doping Heteroatoms

Molecules. 2022 Aug 10;27(16):5092. doi: 10.3390/molecules27165092.

Authors

Cuimei Li¹, Guangtao Yu^{1

2}, Xiaopeng Shen³, Ying Li¹, Wei Chen^{1

2

4}

Affiliations

¹ Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.
² Engineering Research Center of Industrial Biocatalysis, Fujian Province Higher Education Institutes, Fujian Provincial Key Laboratory of Advanced Materials Oriented Chemical Engineering, Fujian-Taiwan Science and Technology Cooperation Base of Biomedical Materials and Tissue Engineering, College of Chemistry and Materials Science, Fujian Normal University, Fuzhou 350007, China.
³ Department of Chemistry and Chemical Engineering, Institute of Micro and Nano Functional Materials, Yancheng Institute of Technology, Yancheng 224051, China.
⁴ Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China.

Abstract

Under the DFT calculations, two-dimensional (2D) GeSi, SnSi, and SnGe monolayers, considered as the structural analogues of famous graphene, are confirmed to be dynamically, mechanically and thermodynamically stable, and all of them can also possess good conductivity. Furthermore, we systematically investigate their electrocatalytic activities in overall water splitting. The SnSi monolayer can show good HER catalytic activity, while the SnGe monolayer can display remarkable OER catalytic activity. In particular, the GeSi monolayer can even exhibit excellent bifunctional HER/OER electrocatalytic activities. In addition, applying the biaxial strain or doping heteroatoms (especially P atom) can be regarded as the effective strategies to further improve the HER activities of these three 2D monolayers. The doped GeSi and SnSi systems can usually exhibit higher HER activity than the doped SnGe systems. The correlative catalytic mechanisms are also analyzed. This work could open up a new avenue for the development of non-noble-metal-based HER/OER electrocatalysts.

Keywords: 2D materials (GeSi, SnSi, SnGe); biaxial strain; heteroatom doping; hydrogen evolution reaction (HER); oxygen evolution reaction (OER).

MeSH terms

Catalysis
Density Functional Theory
Electric Conductivity
Graphite* / chemistry
Models, Theoretical

Substances

Graphite

Grants and funding

21673094, 21673093 and U1805234/National Natural Science Foundation of China