Accurate adsorption energies of carbon-species on copper catalysts
Abstract
-to-CO conversion, our approach predicts onset and equilibrium potentials to within 0.04 V of experimental measurements across all low-index copper facets. This combined computational strategy provides an efficient and reliable framework for the rational design of copper-based catalysts.
Fields of Study & Subjects
Catalysts for Methane Reforming
Catalytic Processes in Materials Science
Ammonia Synthesis and Nitrogen Reduction
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 24
- Pages
- 15025–15033
- Publication date
- 1 January 2026
- Language
- EN