Theoretical investigation on NO reduction electro-catalyzed by transition-metal-anchored SnOSe nanotubes
作者机构：College of Chemistry and Material ScienceKey Laboratory of Electrochemical Clean Energy of Anhui Higher Education InstitutesKey Laboratory of Functional Molecular SolidsMinistry of EducationAnhui Key Laboratory of Molecule-Based MaterialsAnhui Provincial Engineering Laboratory of New-Energy Vehicle Battery Energy-Storage MaterialsAnhui Carbon Neutrality Engineering CenterAnhui Normal UniversityWuhu 241000China
出 版 物：《Nano Research》 (纳米研究（英文版）)
年 卷 期：2023年第16卷第7期
页 面：8533-8541页
核心收录：
学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学]
基 金：This study was supported by the National Natural Science Foundation of China(No.21573002) Natural Science Funds for Distinguished Young Scholar of Anhui Province(No.1908085J08) the University Annual Scientific Research Plan of Anhui Province(Nos.2022AH050209 and 2022AH010013)
主 题：nanotube SnOSe electrochemical NO reduction ammonia synthesis NO removal constant-potential implicit solvent model density functional theory calculation
摘 要：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 *** 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 *** the checking in terms of stability,activity,and selectivity,Sc-and Y@SnOSe_ANTs were screened out from the twenty-five *** the effects of pH,solvent environment,as well as applied potential,only Sc@SnOSe_ANT is found to be most *** predicted surface area normalized capacitance is 11.4μF/cm^(2),and the highest NORR performance can be achieved at the U_(RHE) of-0.58 V in the acid *** high activity originates from the mediate adsorption strength of *** findings add a new perspective that the nanotube can be served as a highly promising electrocatalyst towards NORR.
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