Modulation effects of S vacancy and Mo edge on the adsorption and dissociation behaviors of toxic gas (H2S, SO2) molecules on the MoS2 monolayer

文献情報

出版日 2021-06-30

DOI 10.1039/D1CP01242H

インパクトファクター 3.676

著者

Min Huang, Songtao Wu

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要旨

This study focuses on the modulation effects of S vacancy and Mo edges on the adsorption and dissociation behaviors of toxic gases (H2S and SO2) on MoS2 by first-principles calculations. Both molecules are found to chemisorb at the S vacancy (SV) and pristine Mo edge and physisorb at the Mo edge with a 50% sulfur coverage (Mo-50 edge). Among them, SO2 has larger adsorption energy than H2S on both S vacancy and pristine Mo edge, which is related to a more electronegative O than S atom and electronically rich for the pristine Mo edge. The defective states of MoS2 induced by SV can be removed by forming Mo–S, Mo–O and Mo–H bonds upon the adsorption of SO2 and the dissociation of H2S, which is applicable in designing MoS2 based nano-electronics devices in the future. The dissociations of H2S and SO2 on pristine Mo edges are found to be more favorable than those on S vacancies due to the catalytically active Mo4+ states at edge sites. H2S is found to dissociate on the Mo-50 edge more easily than SO2. The adsorptions and dissociations of toxic gas on MoS2 with SV or Mo edges suggest MoS2 is a potential candidate in detecting and removal of toxic gases.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Modulation effects of S vacancy and Mo edge on the adsorption and dissociation behaviors of toxic gas (H2S, SO2) molecules on the MoS2 monolayer

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