Understanding the spin effects of single-atom alloys on the electrocatalytic nitrogen reduction reaction
Abstract
DFT-calculated adsorption energies and features of single-atom alloys are used for machine learning. Spin-dependent features identified by machine learning are rationalized by fundamental chemical principles and used to understand spin effects.
Fields of Study & Subjects
Ammonia Synthesis and Nitrogen Reduction
Electrocatalysts for Energy Conversion
Hydrogen Storage and Materials
Publication details
- Journal / source
- Journal of Materials Chemistry A
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 14
- Issue
- 18
- Pages
- 10599–10608
- Publication date
- 1 January 2026
- Language
- EN