A DFT study on adsorption behaviour of CO on Co3O4 nanostructures

被引：23

作者：

Nagarajan, V. ^{[1
]}

Chandiramouli, R. ^{[1
]}

机构：

[1] SASTRA Univ, Sch Elect & Elect Engn, Tirumalaisamudram 613401, Thanjavur, India

来源：

APPLIED SURFACE SCIENCE | 2016年 / 385卷

关键词：

cobalt oxide; CO; formation energy; adsorption; Mulliken charge; ELECTRONIC-PROPERTIES; FACILE SYNTHESIS; GAS SENSORS; TEMPERATURE; OXIDATION;

D O I：

10.1016/j.apsusc.2016.05.085

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The adsorption characteristics of CO on Co3O4 nanostructure on various sites are studied using density functional theory and reported. The structural stability of Co3O4 base material is studied using formation energy and vibrational analysis. The most significant parameters such as adsorption energy, energy gap, average energy gap variation and Mulliken charge transfer are taken into count to study the favourable adsorption site of CO on Co3O4 base material. Moreover, the incorporation of In atoms in Co3O4 nanostructures enhances the adsorption characteristics of CO on Co3O4 base material. The findings of the present work infer that pristine and In substituted Co3O4 nanostructures can be used to detect low concentrations of CO in the atmosphere. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：113 / 121

页数：9

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