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• W2994727689 abstract "Synthesis of ammonia through photo- and electrocatalysis is a rapidly growing field. Titania-based catalysts are widely reported for photocatalytic ammonia synthesis and have also been suggested as electrocatalysts. The addition of transition-metal dopants is one strategy for improving the performance of titania-based catalysts. In this work, we screen d-block transition-metal dopants for surface site stability and evaluate trends in their performance as the active site for the reduction of nitrogen to ammonia on TiO$_2$. We find a linear relationship between the d-band center and formation energy of the dopant site, while the binding energies of N$_2$, N$_2$H, and NH$_2$ all are strongly correlated with the cohesive energies of the dopant metals. The activity of the metal-doped systems shows a volcano type relationship with the NH$_2$ and N$_2$H energies as descriptors. Some metals such as Co, Mo, and V are predicted to slightly improve photo- and electrocatalytic performance, but most metals inhibit the ammonia synthesis reaction. The results provide insight into the role of transition-metal dopants for promoting ammonia synthesis, and the trends are based on unexpected electronic structure factors that may have broader implications for single-atom catalysis and doped oxides." @default.
• W2994727689 created "2019-12-26" @default.
• W2994727689 creator A5001822313 @default.
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• W2994727689 creator A5085876715 @default.
• W2994727689 date "2019-12-11" @default.
• W2994727689 modified "2023-09-27" @default.
• W2994727689 title "Computational Study of Transition-Metal Substitutions in Rutile TiO$_2$ (110) for Photoelectrocatalytic Ammonia Synthesis" @default.
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• W2994727689 hasPublicationYear "2019" @default.
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