Selective Hydrogen Molecule Dissociation on Ca2N Monolayer

TL;DR

This study explores the catalytic ability of Ca2N monolayer for hydrogen dissociation, revealing site-specific adsorption behaviors and potential for hydrogen evolution, using advanced computational simulations.

Contribution

It demonstrates the catalytic potential of pristine Ca2N monolayer for hydrogen dissociation through DFT and AIMD simulations, highlighting site-specific adsorption mechanisms.

Findings

Atomic hydrogen prefers Ca-centered hollow sites.

Molecular hydrogen dissociation at B sites inhibits further adsorption.

Ca2N shows potential as a catalyst for hydrogen evolution reactions.

Abstract

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.