Theoretical investigation on NO reduction electro-catalyzed by transition-metal-anchored SnOSe nanotubes
Renqiang Zhao, Zengying Ma, Yanghong Yu, Xueqian Xia, Bowen Song, Tao Zhou, Yucheng Huang
Abstract
Electrochemical NO reduction reaction (NORR) to NH 3 emerges as a fascinating approach to achieve both the migration of NO pollutant and the green synthesis of NH 3 . In this contribution, within the framework of computational hydrogen model and constant-potential implicit solvent model, the NORR electrocatalyzed by a novel transition-metal-anchored SnOSe armchair nanotube (TM@SnOSe_ANT) was investigated using density functional theory calculations. Through the checking in terms of stability, activity, and selectivity, Sc- and Y@SnOSe_ANTs were screened out from the twenty-five candidates. Considering the effects of pH, solvent environment, as well as applied potential, only Sc@SnOSe_ANT is found to be most promising. The predicted surface area normalized capacitance is 11.4 µF/cm 2 , and the highest NORR performance can be achieved at the U RHE of −0.58 V in the acid environment. The high activity originates from the mediate adsorption strength of OH. These findings add a new perspective that the nanotube can be served as a highly promising electrocatalyst towards NORR.