DataVXACS Applied Materials & InterfacesPaper
journal article·2022-02-16

Janus MoPC Monolayer with Superior Electrocatalytic Performance for the Hydrogen Evolution Reaction

Huan Lou, Guangtao Yu, Meng Tang, Wei Chen, Guochun Yang

ACS Applied Materials & Interfaces· Volume 14· Issue 6
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Source abstract

Abstract

Designing the earth’s abundant and high-performance electrocatalysts, which possess high stability, excellent electrical conductivity, inherent active sites, and catalytic activity identical with Pt, is challenging but crucial for the hydrogen evolution reaction (HER). By first-principles structure search simulations, we identify a new two-dimensional (2D) MoPC material with the Janus structure as a promising catalyst. This novel 2D monolayer has superior stability and metallic conductivity. Especially, it exhibits a remarkable HER catalytic activity, where all of the constituent atoms, including Mo, P, and C, can uniformly act as active sites in view of the near-zero ΔGH* value. Its active site density counts up to 1.46 × 1015 site/cm2, larger than that of many reported materials and even comparable to Pt. The excellent HER catalytic activity can also be maintained at a very high H coverage with or without external strain. The MoPC monolayer can produce H2 spontaneously through the favorable Volmer–Heyrovsky pathway. The detailed catalytic mechanism behind the high HER activity has been also analyzed. Our work provides a feasible action for the experimental synthesis of excellent HER catalysts.
Source: openalex_inverted_index · Quality: baseline

Research context

Catalysis & surfaces

OpenAlex topics: Electrocatalysts for Energy Conversion · MXene and MAX Phase Materials · Advanced Photocatalysis Techniques

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

State Key Laboratory of Metastable Materials Science & Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, China

Centre for Advanced Optoelectronic Functional Materials Research and Key Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education, Northeast Normal University, Changchun 130024, China

Engineering Research Center of Industrial Biocatalysis, Fujian Province University, Fujian Provincial Key Laboratory of Advanced Materials Oriented Chemical Engineering, College of Chemistry and Materials Science, Fujian Normal University, Fuzhou 350007, China

Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China

Funding

Natural Science Foundation of Jilin Province · Natural Science Foundation of Hebei Province · Natural Science Foundation of Fujian Province · National Natural Science Foundation of China · Fujian Normal University · Postdoctoral Science Foundation of China · Program for Innovative Research Team in Science and Technology in Fujian Province University

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