Monolayer 1T and 1T′ MoSO as Promising Electrocatalyst for Hydrogen Evolution based on First Principle Calculations. Issue 19 (13th August 2021)

• Record Type: Journal Article
• Authors: Li, Fei‐Fei; Niu, Zi‐Ping; Zhang, Li‐Xin
• Is Part Of: Chemphyschem. Volume 22:Issue 19(2021)
• Page Start: 2034
• Page End: 2041
• Publication Date: 2021-08-13
• Subjects: density functional theory -- electrocatalyst -- gibbs free energy -- hydrogen evolution reaction -- molybdenum disulfide; Chemistry, Physical and theoretical -- Periodicals; 541.05
• DOI: 10.1002/cphc.202100038
• Languages: English
• ISSNs: 1439-4235

Abstract

Abstract: Molybdenum disulfide (MoS2 ) has been regarded as one of the most promising candidates for replacing Pt group noble metals as an efficient electrocatalyst to enhance the hydrogen evolution reaction (HER) in consideration of its relatively high earth abundance. Recent studies show that the catalytic efficiency of MoS2 for HER can be promoted by the presence of 1T‐phase MoS2 . It is hard to precisely control the formation of 1T‐MoS2, however, due to its metastability relative to 2H‐MoS2 . Elevating the stability of 1T phase allotrope is therefore of great importance and could be realized by replacing divalent S with monovalent elements or groups according to crystal field theory, which has been demonstrated through our first‐principles density functional theory (DFT) calculation results. Differential Gibbs free energy analysis for hydrogen adsorption (Δ G H* ) suggest that 1T and 1T′ MoSO (O doped MoS2 ) might be taken as potential candidate catalysts for HER process with better performance than 1T and 1T′ MoS2 . We also propose a probable approach to synthesize 1T and 1T′ MoSO under oxidation circumstance environment of graphene oxide. Abstract : T‐phase MoS2 has been regarded as a good candidate for replacing Pt group metals as an efficient electrocatalyst to enhance the hydrogen evolution reaction (HER) in consideration of its relatively high earth abundance. Theoretical analysis in this study shows that its stability and catalytic efficiency for HER can be improved by replacing S with OH group. A probable approach of synthesizing T‐phase MgSO‐Hx on graphene oxide is suggested.