Theoretically identifying the electrocatalytic activity and mechanism of Zn doped 2D h-BN for nitrate reduction to NH₃

Abstract

The hydrogenation selectivity of *NO is significantly correlated with ELF, which could work as an indicator for the reaction analysis of *NO hydrogenation in the eNO3RR.

Engineered Electron-Deficient Sites at Boron-Doped Strontium Titanate/Electrolyte Interfaces Accelerate the Electrocatalytic Reduction of N2 to NH3: A Combined DFT and Experimental Electrocatalysis Study

“…To confirm the B-doping sites, boron was also introduced on the top of the O, Sr, and Ti sites separately and the formation energies were compared for all these systems to identify the most stable position. The Gibbs free energies 29 were calculated using eq 5:…”

Single silicon-doped CNT as a metal-free electrode for robust nitric oxide reduction utilizing a Lewis base site: an ingenious electronic “Reflux-Feedback” mechanism

“…5 Alternatively, NO molecules featured with relatively low bond energy (630 kJ mol À1 ) may be a superior target substitute, which can not only remove the NO pollutants from industrial waste but also open up such a creative chemical process via an environmentally friendly approach. 2,[6][7][8][9][10][11][12][13][14] Nevertheless, screening a suitable electrochemical catalyst still faces considerable obstacles. Guided by classical ''donate and accept'' concepts, 15,16 the usage of transition metal-based catalysts (pure metal bulk, small metal cluster, and metallic quantum dot) is extremely popular and indeed effective due to the configuration adjustment of natural d orbital electrons.…”

Electroenzymatic tandem catalysis for the conversion of nitrate into ammonia

“…The nitrate (NO 3 − ) reduction reaction (NO 3 − RR) is a more prospective pathway for NH 3 production because of the higher solubility of nitrate in aqueous electrolytes and the lower bond energy (204 kJ moL −1 ). 6 Furthermore, high NO 3 − concentration in water is one of the important reasons for eutrophication, which can cause a variety of diseases in humans. 7 Therefore, the reduction of NO 3 − to NH 3 has an essential influence on both NO 3 − removal and low-cost NH 3 production.…”