基于第一性原理的锂空气电池Si掺杂MoS<sub>2</sub>正极催化氧还原反应机理研究

doi:10.11896/cldb.20010087

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Abstract The mechanism of oxygen reduction reaction (ORR) in alkaline solution on the surface of Si-doped MoS₂ monolayer was studied to provide instructive suggestions for designing hybrid Li-air battery ORR catalysts with high performance. The catalysis performance of ORR on surface of n (n=1—3) Si doped MoS₂ was determined by the first-principles calculation. The results indicated that the embedded Si atoms remained stable and fixed to the defects, the Si substitutional atoms introduced impurity state in the forbidden region and enhanced its surface activity. Si doped MoS₂ greatly enhanced the reduction ability to O₂, compared with the original MoS₂ monolayer. Meanwhile, on the single and double Si doped MoS₂, the maximum dissociation energy barrier of H₂O molecule (0.85 eV, 0.75 eV) revealed that the reaction could take place at room temperature. On the triple Si atoms doped surface, the reaction would occur spontaneously without any barrier. However, single Si doped MoS₂ had a strong adsorption ability to OH group, which is not conducive to the continuous ORR. With the increase of the number of doped atoms, the adsorption energy of OH group adsorbed on the triple Si doped MoS₂ surface was greatly reduced. The results have shown that triple Si doped MoS₂ monolayer is expected to be novel materials for ORR.

Key words： Li-air battery MoS₂ monolayer Si doped oxygen reduction reaction mechanism the first-principles

Published: 04 June 2021

CLC number:

O485

Fund:National Natural Science Foundation of China (51776131), Liaoning Revitalization Talents Program (XLYC1802045).

About author:: Jinpeng Wang is studying for a master's degree in Shenyang Jianzhu University. His research has focused on performance analysis and optimization for hybrid Li-air battery.
Hong Sun, professor of School of Mechanical Enginee-ring, Shenyang Jianzhu University. He is elected in New Century Talent Supporting Project by education ministry, New Century Talents Project, focusing on the research of new energy fields.

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	WANG Jinpeng
	XUE Zhichao
	MA Ying
	LI Jie
	LIU Sidan
	SUN Hong

Cite this article:

WANG Jinpeng,XUE Zhichao,MA Ying, et al. First-principles Study of Catalytic Oxygen Reduction Reaction on Si Doped MoS₂ Monolayer for Li-air Battery[J]. Materials Reports, 2021, 35(10): 10001-10007.

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http://www.mater-rep.com/EN/10.11896/cldb.20010087 OR http://www.mater-rep.com/EN/Y2021/V35/I10/10001

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