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Frenkel-defected monolayer MoS2 catalysts for efficient hydrogen evolution

Jie Xu, Gonglei Shao, Xuan Tang, Fang Lv, Haiyan Xiang, Changfei Jing, Song Liu, Sheng Dai, Yanguang Li, Jun Luo, Zhen Zhou

2022Nature Communications375 citationsDOIOpen Access PDF

Abstract

Abstract Defect engineering is an effective strategy to improve the activity of two-dimensional molybdenum disulfide base planes toward electrocatalytic hydrogen evolution reaction. Here, we report a Frenkel-defected monolayer MoS 2 catalyst, in which a fraction of Mo atoms in MoS 2 spontaneously leave their places in the lattice, creating vacancies and becoming interstitials by lodging in nearby locations. Unique charge distributions are introduced in the MoS 2 surface planes, and those interstitial Mo atoms are more conducive to H adsorption, thus greatly promoting the HER activity of monolayer MoS 2 base planes. At the current density of 10 mA cm −2 , the optimal Frenkel-defected monolayer MoS 2 exhibits a lower overpotential (164 mV) than either pristine monolayer MoS 2 surface plane (358 mV) or Pt-single-atom doped MoS 2 (211 mV). This work provides insights into the structure-property relationship of point-defected MoS 2 and highlights the advantages of Frenkel defects in tuning the catalytic performance of MoS 2 materials.

Topics & Concepts

MonolayerMolybdenum disulfideOverpotentialMaterials scienceCatalysisDensity functional theoryAtom (system on chip)Chemical physicsNanotechnologyChemistryComputational chemistryElectrodePhysical chemistryElectrochemistryComposite materialComputer scienceEmbedded systemBiochemistryElectrocatalysts for Energy Conversion2D Materials and ApplicationsMXene and MAX Phase Materials
Frenkel-defected monolayer MoS2 catalysts for efficient hydrogen evolution | Litcius