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Substitutional Vanadium Sulfide Nanodispersed in MoS₂ Film for Pt-Scalable Catalyst.

ABSTRACT: Among transition metal dichalcogenides (TMdCs) as alternatives for Pt-based catalysts, metallic-TMdCs catalysts have highly reactive basal-plane but are unstable. Meanwhile, chemically stable semiconducting-TMdCs show limiting catalytic activity due to their inactive basal-plane. Here, metallic vanadium sulfide (VS_n ) nanodispersed in a semiconducting MoS₂ film (V-MoS₂ ) is proposed as an efficient catalyst. During synthesis, vanadium atoms are substituted into hexagonal monolayer MoS₂ to form randomly distributed VS_n units. The V-MoS₂ film on a Cu electrode exhibits Pt-scalable catalytic performance; current density of 1000 mA cm^-2 at 0.6 V and overpotential of -0.08 V at a current density of 10 mA cm^-2 with excellent cycle stability for hydrogen-evolution-reaction (HER). The high intrinsic HER performance of V-MoS₂ is explained by the efficient electron transfer from the Cu electrode to chalcogen vacancies near vanadium sites with optimal Gibbs free energy (-0.02 eV). This study provides insight into ways to engineer TMdCs at the atomic-level to boost intrinsic catalytic activity for hydrogen evolution.

SUBMITTER: Agyapong-Fordjour FO

PROVIDER: S-EPMC8373103 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature

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Substitutional Vanadium Sulfide Nanodispersed in MoS2 Film for Pt-Scalable Catalyst.

Agyapong-Fordjour Frederick Osei-Tutu FO Yun Seok Joon SJ Kim Hyung-Jin HJ Choi Wooseon W Kirubasankar Balakrishnan B Choi Soo Ho SH Adofo Laud Anim LA Boandoh Stephen S Kim Yong In YI Kim Soo Min SM Kim Young-Min YM Lee Young Hee YH Han Young-Kyu YK Kim Ki Kang KK

Advanced science (Weinheim, Baden-Wurttemberg, Germany) 20210603 16

Among transition metal dichalcogenides (TMdCs) as alternatives for Pt-based catalysts, metallic-TMdCs catalysts have highly reactive basal-plane but are unstable. Meanwhile, chemically stable semiconducting-TMdCs show limiting catalytic activity due to their inactive basal-plane. Here, metallic vanadium sulfide (VSn ) nanodispersed in a semiconducting MoS2 film (V-MoS2 ) is proposed as an efficient catalyst. During synthesis, vanadium atoms are substituted into h ...[more]

PMID: 34085785

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Project description:Defective molybdenum disulfide (MoS2) monolayers (MLs) modified with coinage metal atoms (Cu, Ag and Au) embedded in sulfur vacancies are studied at a dispersion-corrected density functional level. Atmospheric constituents (H2, O2 and N2) and air pollutants (CO and NO), known as secondary greenhouse gases, are adsorbed on up to two atoms embedded into sulfur vacancies in MoS2 MLs. The adsorption energies suggest that the NO (1.44 eV) and CO (1.24 eV) are chemisorbed more strongly than O2 (1.07 eV) and N2 (0.66 eV) on the ML with a cooper atom substituting for a sulfur atom. Therefore, the adsorption of N2 and O2 does not compete with NO or CO adsorption. Besides, NO adsorbed on embedded Cu creates a new level in the band gap. In addition, it was found that the CO molecule could directly react with the pre-adsorbed O2 molecule on a Cu atom, forming the complex OOCO, via the Eley-Rideal reaction mechanism. The adsorption energies of CO, NO and O2 on Au2S2, Cu2S2 and Ag2S2 embedded into two sulfur vacancies were competitive. Charge transference occurs from the defective MoS2 ML to the adsorbed molecules, oxidizing the later ones (NO, CO and O2) since they act as acceptors. The total and projected density of states reveal that a MoS2 ML modified with copper, gold and silver dimers could be used to design electronic or magnetic devices for sensing applications in the adsorption of NO, CO and O2 molecules. Moreover, NO and O2 molecules adsorbed on MoS2-Au2s2 and MoS2-Cu2s2 introduce a transition from metallic to half-metallic behavior for applications in spintronics. These modified monolayers are expected to exhibit chemiresistive behavior, meaning their electrical resistance changes in response to the presence of NO molecules. This property makes them suitable for detecting and measuring NO concentrations. Also, modified materials with half-metal behavior could be beneficial for spintronic devices, particularly those that require spin-polarized currents.

Dataset Information

Substitutional Vanadium Sulfide Nanodispersed in MoS₂ Film for Pt-Scalable Catalyst.

Publications

Substitutional Vanadium Sulfide Nanodispersed in MoS<sub>2</sub> Film for Pt-Scalable Catalyst.

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