In this work,  density functional theory (DFT) calculations were used to study the adsorption of CO2 on Ta3N5 and possible reaction pathways for CO2 activation with or without H2O. The results indicat that the presence of H2O plays an important role in the CO2 activation reaction, making the CO2 reduction becoming thermodynamically favorable. In addition, via the formation of carboxyl intermediate, CO2 reduction becomes kinetically favorable as well.

Reduction of CO<sub>2</sub> on Ta3N5(110)

248th National Meeting (2014)

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Reduction of CO2 on Ta3N5(110)

Reduction of CO₂ on Ta3N5(110)