Supplementary Information

AIP Publishing 2026 Open access

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Authors: Jia-Xin Kang, Zhen Yao, Ze-Hui Wang, Cong-Qiao Xu, Ya-Fei Jiang, Yang-Gang Wang, Xuenian Chen, Jun Li
DOI: 10.60893/figshare.jcp.31076692
Cited by: 0

Abstract

In the supplementary material available online, we provide: (1) Structural parameters and electronic properties of the catalyst, including bond lengths, charge distribution, and ab-initio molecular dynamics (AIMD) analysis; (2) Detailed mechanistic analysis of N2 adsorption configurations, with corresponding binding energy profiles and charge transfer diagrams; (3) Potential energy surface (PES) diagrams for other nitrogen reduction reaction (NRR) pathways.

Fields of Study & Subjects

Ammonia Synthesis and Nitrogen Reduction CO2 Reduction Techniques and Catalysts Electrocatalysts for Energy Conversion

Publication details

Journal / source
AIP Publishing
Publication date
1 January 2026