电化学2019，Vol.25Issue(4)：477-485,9.DOI:10.13208/j.electrochem.180945
单层含氧缺陷δ-MnO2用于二氧化碳还原
Single-Layer Oxygen Deficiency δ-MnO2 for Electrochemical CO2 Reduction
摘要
Abstract
Manganese dioxide (MnO2) has been widely used in catalysis.In addition,since the defect engineering can change the electronic properties of the catalyst,here we have systematically studied electrocatalytic carbon dioxide reduction reaction (CO2RR) on δ-MnO2 with and without oxygen deficiency,denoted as Ov-MnO2 and MnO2,respectively.We calculate the electronic properties and the intermediate of free energy for MnO2 and Ov-MnO2 with the help of spin-polarized density functional theory.By analyzing this result,we can find that the introduction of defects change the δ-MnO2 from semiconducting properties to semi-metallic properties,leading to the improved conductivity.At the same time,the selectivity of the product has also been changed.MnO2 and Ov-MnO2 are more conducive to the productions of formic acid (HCOOH) and carbon monoxide (CO),respectively.Strikingly,this study will provide guidance in the structural design and optimization of other non-noble metal oxides catalysts for CO2RR.关键词
二氧化碳还原/δ-MnO2/氧缺陷/第一性原理Key words
CO2 reduction reaction/δ-MnO2/oxygen defects/first principles分类
化学化工引用本文复制引用
张月凤,刘建军,危增曦,田欣欣,马建民..单层含氧缺陷δ-MnO2用于二氧化碳还原[J].电化学,2019,25(4):477-485,9.基金项目
This work was supported by the National Natural Science Foundation of China (Grant No.51302079 and U1510103),and the Natural Science Foundation of Hunan Province (Grant No.2017JJ1008). （Grant No.51302079 and U1510103）
