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Updated: Jun 3, 2025
Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Theoretical Investigation of Single-Atom Catalysts for Hydrogen Evolution Reaction Based on Two-Dimensional
Bo Xue1, Qingfeng Zeng2,3,4, Shuyin Yu2,3
1School of Physical Science and Technology, Northwestern Polytechnical University, Xi'an 710129, China.
Abstract:
Developing highly efficient and cost-competitive electrocatalysts for the hydrogen evolution reaction (HER), which can be applied to hydrogen production by water splitting, is of great significance in the future of the zero-carbon economy. Here, by means of first-principles calculations, we have scrutinized the HER catalytic capacity of single-atom catalysts (SACs) by embedding transition-metal atoms in the C and Mo vacancies of a tetragonal Mo3C2 slab, where the transition-metal atoms refer to Ti, V, Cr, Mn, Fe, Co, Ni and Cu. All the Mo3C2-based SACs exhibit excellent electrical conductivity, which is favorable to charge transfer during HER. An effective descriptor, Gibbs free energy difference (ΔGH*) of hydrogen adsorption, is adopted to evaluate catalytic ability. Apart from SACs with Cr, Mn and Fe located at C vacancies, all the other SACs can act as excellent catalysts for HER.
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