Unveiling the Synergy between Surface Terminations and Boron Configuration in Boron-Based Ti₃C₂ MXenes Electrocatalysts for Nitrogen Reduction Reaction.

ABSTRACT: The performance of B-containing Ti₃C₂ MXenes as catalysts for the nitrogen reduction reaction (NRR) is scrutinized using density functional theory methods on realistic models and accounting for working conditions. The present models include substituted and adsorbed boron along with various mixed surface terminations, primarily comprising -O and -OH groups, while considering the competitive hydrogen evolution reaction (HER) as well. The results highlight that substituted and low-coordinate adsorbed boron atoms exhibit a very high N₂ adsorption capability. For NRR, adsorbed B atoms yield lower limiting potentials, especially for surfaces with mixed -O/-OH surface groups, where the latter participate in the reaction lowering the hydrogenation reaction energy c

SUBMITTER: Meng L 

PROVIDER: S-EPMC11494508 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature