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

Abstract

The electrocatalytic reduction of nitric oxide (NO) has become the most charming approach for sustainable synthesis of ammonia (NH3), however, the development of a valid catalyst endowed with low cost,...

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

“…1(a) illustrates the optimal orthorhombic configuration ( P 4/ MMM ) of two-dimensional monolayer C 5 N 2 H 2 structures with lattice parameters of a = b = 11.81 Å, consistent with previous theoretical reports. 32 Inspired by our former discovery, 33 silicon (Si) is a highly promising selection for the active site of metal-free electrocatalysts due to its innate Lewis base site configuration. In this regard, we innovatively created the new catalyst Si-C 5 N 2 H 2 , in anticipation of broadening the application feasibility of Si-based systems for elementary electrochemical reactions.…”

“…1(b) that the free electrons around the Si atoms tend to rush into the valence band and away from the Fermi level, which is conducive to facilitating the chemical stability of the Si–C covalent bonds, in accordance with the unique electronic “Reflux-Feedback” mechanism. 33 To gain a more vivid understanding of this directional movement of electrons, the charge density difference (CDD) of Si-C 5 N 2 H 2 is presented, in which green and blue represent the depletion and aggregation of electrons, respectively. In view of the fact that the electron conductivity has a vital impact on electrocatalytic performance, we calculated the band structure of Si-C 5 N 2 H 2 using the HSE06 functional method, 34,35 as presented in Fig.…”

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][38][39] CO 2 reduction reaction (CO 2 RR), [40][41][42] nitrogen reduction reaction (NRR), [43][44][45] nitric oxide reduction reaction (NORR), [46][47][48] and chlorine evolution reaction (CER), 25,26,28,49 respectively.…”