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Updated: Aug 14, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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First-principles Density Functional Theory Elucidation of the Hydrogen Evolution Reaction on TM-promoted TiC2 (TM=Fe,

Hengquan Guo1, Sung Gu Kang2, Seung Geol Lee1,3

  • 1School of Chemical Engineering, Pusan National University, 2, Busandaehak-ro 63 beon-gil, Geumjeong-gu, Busan, 46241, Republic of, Korea.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|January 16, 2023
PubMed

Keywords:
ElectrocatalystTiC2density functional calculationshydrogen evolution reactionssingle-atom catalysts

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