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Synthesis of ammonia through photo- and electrocatalysis is a rapidly growingfield. Titania-based catalysts are widely reported for photocatalytic ammoniasynthesis and have also been suggested as electrocatalysts. The addition oftransition-metal dopants is one strategy for improving the performance oftitania-based catalysts. In this work, we screen d-block transition-metaldopants for surface site stability and evaluate trends in their performance asthe active site for the reduction of nitrogen to ammonia on TiO$_2$. We find alinear relationship between the d-band center and formation energy of thedopant site, while the binding energies of N$_2$, N$_2$H, and NH$_2$ all arestrongly correlated with the cohesive energies of the dopant metals. Theactivity of the metal-doped systems shows a volcano type relationship with theNH$_2$ and N$_2$H energies as descriptors. Some metals such as Co, Mo, and Vare predicted to slightly improve photo- and electrocatalytic performance, butmost metals inhibit the ammonia synthesis reaction. The results provide insightinto the role of transition-metal dopants for promoting ammonia synthesis, andthe trends are based on unexpected electronic structure factors that may havebroader implications for single-atom catalysis and doped oxides.

Computational Study of Transition-Metal Substitutions in Rutile TiO$_2$ (110) for Photoelectrocatalytic Ammonia Synthesis