Theoretical insight into the essential role of charged surface for ammonia synthesis: Si-decorated carbon nitride electrode

Abstract

We report a new Si-decorated carbon nitride (C5N2H2) electrode for sustainable generation of hydrogen storage medium, ammonia (NH3), which not only possesses sound electrical conductivity, dynamic stability, and electrochemical activity...

Low-dimensional lateral heterojunctions made of hexagonal boron nitride and carbon materials as efficient electrocatalysts for the chlorine evolution reaction: a study of DFT and machine learning

“…The projected crystal orbital Hamilton population (pCOHP) 36 was calculated to reveal the chemical bonding between the adsorption site and adsorbed Cl atoms. The methods mentioned above were widely adopted to explore the oxygen evolution reaction (OER), 37–39 CO 2 reduction reaction (CO 2 RR), 40–42 nitrogen reduction reaction (NRR), 43–45 nitric oxide reduction reaction (NORR), 46–48 and chlorine evolution reaction (CER), 25,26,28,49 respectively.…”