  Industrial scale NH3 production is mainly produced by the Haber Bosch
process, but it suffers from intensive energy consumption with serious CO2
emission. Electrochemical N2 reduction reaction (NRR) is now used for
energy-saving NH3 synthesis, which needs highly efficient electrocatalysts for
N2 activation. In this work, we have computationally studied what are main
factors for affecting N2 molecule activation and NRR process on VO2c decorated
TiO2 (101) surface by changing its structures or electronic features.
Furthermore, a promising NRR electrocatalyst is successfully predicted.
