Carbon Dioxide Reduction on Transition Metal Dichalcogenides with Ni and Cu Edge Doping: A Density-Functional Theory Study

Ronen Kruchinin*, Oswaldo Diéguez*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Transition-metal dichalcogenides (TMDs) have promising properties for their use as catalysts of CO2 reduction to methane via the Sabatier reaction. In this article we use density-functional theory calculations to gain insight into the energetics of this reaction for Mo/W-based and S/Se-based TMDs with non-, Ni- and Cu-doping. We show that sulfur-based TMDs with Ni/Cu doping exhibit better indicators for catalytic performance of the CO2 reduction reaction than non-doped and doped TMDs without active sites. In addition, the role of the transition metal was found to a much smaller influence in the reaction than the role of the chalcogen and dopant atoms, which influence the bonding strength and type, respectively.

Original languageEnglish
Article numbere202200765
JournalChemPhysChem
Volume24
Issue number10
DOIs
StatePublished - 16 May 2023

Keywords

  • Density functional calculations
  • Heterogeneous catalysis
  • Reduction
  • Transition metals

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