A Theoretical Study on the Adsorption of CO2 on CuO(110) Surface

被引：6

作者：

Moreno, Joaquin Lorenzo Valmoria ^{[1
]}

Arevalo, Ryan Lacdao ^{[1
]}

Escano, Mary Clare Sison ^{[2
]}

Padama, Allan Abraham Bustria ^{[3
]}

Kasai, Hideaki ^{[1
,4
,5
]}

机构：

[1] Osaka Univ, Grad Sch Engn, Dept Appl Phys, Suita, Osaka 5650871, Japan

[2] Univ Fukui, Grad Sch Engn, Fukui 9108507, Japan

[3] Univ Philippines, Coll Arts & Sci, Inst Math Sci & Phys, Los Banos 4031, Philippines

[4] Osaka Univ, Grad Sch Engn, Ctr Atom & Mol Technol, Suita, Osaka 5650871, Japan

[5] Osaka Univ, Grad Sch Engn, Ctr Continuing Profess Dev, Suita, Osaka 5650871, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2015年 / 84卷 / 01期

关键词：

TOTAL-ENERGY CALCULATIONS; NO;

D O I：

10.7566/JPSJ.84.015003

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The adsorption of CO2 on CuO(110) was investigated using density functional theory calculations. The CO2 molecule adsorbs on top of an unsaturated Cu atom with a titled configuration. The low adsorption energy and minimal charge transfer confirm the physisorption character of the adsorption process. Unlike pure copper, the more reactive behavior towards CO2 of copper oxides makes them useful for applications such as the photocatalytic reduction of CO2.

引用

页数：2