Non-stoichiometric molybdenum sulfide clusters and their reactions with the hydrogen molecule

Structures of non-stoichiometric MoxSy clusters (x = 2-4; y = 2-10) were studied by density functional calculations with global optimization. Besides 1T phase like structures, a novel regular grid structure in which Mo atoms are well separated by S atoms was found, which might be used as a building-block to construct a new type of two-dimensional molybdenum sulfide monolayer. The hydrogen molecule prefers to be adsorbed onto Mo atoms rather than S atoms, and Mo atoms with less S coordination have a higher ability to adsorb H2. In addition, the reaction pathways for H2 dissociation were studied on two clusters with the highest H2 adsorption energy (Mo2S4 and Mo3S3). The vacant bridge site of Mo-Mo in S-deficient clusters, which corresponds to the sulfur vacancy in the bulk phase MoS2, is favored by H atom adsorption and plays an important role in the H atom transfer on MoxSy clusters. Our results provide a new aspect to understand the reason why S defect in MoS2 and MoS2 with an Mo-edge could enhance the catalytic performance in the hydrogen evolution reaction.

Medienart:

E-Artikel

Erscheinungsjahr:

2021

Erschienen:

2021

Enthalten in:

Zur Gesamtaufnahme - volume:23

Enthalten in:

Physical chemistry chemical physics : PCCP - 23(2021), 1 vom: 06. Jan., Seite 347-355

Sprache:

Englisch

Beteiligte Personen:

Chen, Yan [VerfasserIn]
Deng, Jia-Jun [VerfasserIn]
Yao, Wen-Wen [VerfasserIn]
Gurti, Joseph Israel [VerfasserIn]
Li, Wei [VerfasserIn]
Wang, Wen-Jie [VerfasserIn]
Yao, Jian-Xi [VerfasserIn]
Ding, Xun-Lei [VerfasserIn]

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Journal Article

Anmerkungen:

Date Revised 29.04.2021

published: Print

Citation Status PubMed-not-MEDLINE

doi:

10.1039/d0cp04457a

funding:

Förderinstitution / Projekttitel:

PPN (Katalog-ID):

NLM319115771