@article{Zhao2023, 
author = {Renqiang Zhao and Zengying Ma and Yanghong Yu and Xueqian Xia and Bowen Song and Tao Zhou and Yucheng Huang},
title = {Theoretical investigation on NO reduction electro-catalyzed by transition-metal-anchored SnOSe nanotubes},
year = {2023},
journal = {Nano Research},
volume = {16},
number = {7},
pages = {8533-8541},
keywords = {nanotube, SnOSe, electrochemical NO reduction, ammonia synthesis, NO removal, constant-potential implicit solvent model, density functional theory calculation},
url = {https://www.sciopen.com/article/10.1007/s12274-023-5619-9},
doi = {10.1007/s12274-023-5619-9},
abstract = {Electrochemical NO reduction reaction (NORR) to NH3 emerges as a fascinating approach to achieve both the migration of NO pollutant and the green synthesis of NH3. 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/cm2, and the highest NORR performance can be achieved at the URHE 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.}
}