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Author

A. Alzaabi

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Sep 2026

Insights from Computational Modeling on the Effect of Doping Ti3C2 MXene Surfaces for the NH3 Conversion Reaction

Density functional theory (DFT) calculations were performed to investigate the effect of doping on ammonia interaction and activation over pristine and modified Ti3C2 MXene surfaces. A Ti vacancy model was used to represent experimentally relevant surface defects, followed by systematic substitution with 14 nonmetal...

A. Alzaabi, D. Bahamón, Daniel Choi et al. · 0 citations

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