Doped single B atom on WS2 as a promising electrocatalyst

Ammonia (NH3) has the characteristics of large hydrogen content and high energy density, which is in line with the concept of green and low-carbon circular economic development. Since nitrogen (N2) sources are abundant on earth, they can be used to synthesize NH3. The critical step is breaking the N≡N bond (945 kJ/mol), and then activating N2. Today, industry requires the production of NH3 at the temperature as high as 300-500°C and the pressure as high as 150-300 atm, using metal catalysts such as iron (Fe) or ruthenium (Ru), which consumes plenty of energy. The electrocatalytic nitrogen reduction reaction is considered to be an alternative expected method for NH3 production under gentle conditions, in which the catalysis of the electrocatalyst plays a crucial role. The results indicate that N2 can be effectively enabled by B/WS2 and can accelerate the process which converts nitrogen gas into ammonia through an alternative mechanism of nitrogen reduction reaction (NRR) in a low limiting potential of -0.44 V. Furthermore, the as-designed catalyst performed highly thermodynamic stable, highly active, and highly NRR select. Thus, this work gives researchers a new perspective on N2 fixation by lower dimensional electrocatalyst materials under gentle conditions.