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Industrial scale NH3 production is mainly produced by the Haber Boschprocess, but it suffers from intensive energy consumption with serious CO2emission. Electrochemical N2 reduction reaction (NRR) is now used forenergy-saving NH3 synthesis, which needs highly efficient electrocatalysts forN2 activation. In this work, we have computationally studied what are mainfactors for affecting N2 molecule activation and NRR process on VO2c decoratedTiO2 (101) surface by changing its structures or electronic features.Furthermore, a promising NRR electrocatalyst is successfully predicted.

Screening Highly Effective Electrocatalyst for N2 Reduction on Anatase TiO2(101) Surface: By Tuning Electronic and Geometry Features