Wavelength-Dependent Solar N2 Fixation into Ammonia and Nitrate in Pure Water
Theoretical calculation results. (a) The optimized structure of N2 adsorption configuration on the W18O49 (001) facet with one oxygen vacancy. (b–d) Free energy changes of nitrogen fixation reactions against the reaction coordinate on the W18O49 (001) facet with one oxygen vacancy. (b) The pathway for nitrogen reduction reaction to the NH3 product. (c) The pathway for nitrogen disproportionation into NH3 and NO products. (d) The pathway for NOR to the NO product. The free energy changes of OER at equilibrium potential on the W18O49 (001) facet (e) with and (f) without an oxygen vacancy.