Developing efficient hydrogen storage and conversion technologies is essential for sustainable energy. This study investigates the catalytic potential of a dicalcium nitride (Ca2N) monolayer for hydrogen dissociation using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. We find that atomic hydrogen preferentially adsorbs at Ca-centered hollow sites (labeled A sites), while molecular hydrogen adsorption is limited to bridge sites (labeled B sites). AIMD simulations reveal that H2 dissociation at B sites inhibits further adsorption, suggesting a mechanism of controlled H2 dissociation. The current findings emphasize the potential of pristine Ca2N as a catalyst for H2 dissociation-related processes and motivate future investigations of its activity in hydrogen evolution reactions.
@article{arxiv.2501.15083,
title = {Selective Hydrogen Molecule Dissociation on Ca2N Monolayer},
author = {Gwan Woo Kim and Soonmin Jang and Gunn Kim},
journal= {arXiv preprint arXiv:2501.15083},
year = {2025}
}