High-Throughput Identification of Exfoliable Two-Dimensional Materials with Active Basal Planes for Hydrogen Evolution
Source abstract
Abstract
Two-dimensional (2D) materials with intrinsically active basal planes are promising alternative catalysts to the Pt-group noble metals for large-scale hydrogen production. Herein, we perform a comprehensive screening of a 2D materials database (2DMatPedia) to identify such 2D catalysts for hydrogen evolution reaction (HER). Using the differential hydrogen adsorption Gibbs free energy as the thermodynamic descriptor, we report nine conducting, synthesizable, and exfoliable 2D catalysts with active basal planes (C8, NbS2, NbSe2, TaSe2, IrTe2, Ti2Se2, Ba2Cu2, Pr4C2Cl5, and Ce4C2Br5), which may have an HER performance comparable to that of Pt-based catalysts. These 2D catalysts screened with high-throughput calculations provide a useful data set for further machine learning model construction or experimental examinations.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Electrocatalysts for Energy Conversion · Machine Learning in Materials Science · MXene and MAX Phase Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Physics, National University of Singapore, Singapore 117551, Singapore
College of Physics and Space Science, China West Normal University, Nanchong 637002, China
Department of Mechanical Engineering, National University of Singapore, Singapore 117575, Singapore
Centre for Advanced Two-Dimensional Materials, National University of Singapore, Singapore 117546, Singapore
Institute of Materials Research and Engineering, Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, Innovis 138634, Singapore
Funding
Ministry of Education - Singapore · Science and Engineering Research Council
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