Activation and Adsorption of CO2 on Copper Surfaces and Clusters

被引：5

作者：

Gautam, Seema ^{[1
]}

Goel, Neetu ^{[2
]}

Dharmvir, Keya ^{[1
]}

机构：

[1] Panjab Univ, Dept Phys, Ctr Adv Studies, Chandigarh 160014, India

[2] Panjab Univ, Ctr Adv Studies, Dept Chem, Chandigarh 160014, India

来源：

SOLID STATE PHYSICS: PROCEEDINGS OF THE 58TH DAE SOLID STATE PHYSICS SYMPOSIUM 2013, PTS A & B | 2014年 / 1591卷

关键词：

Copper; Cluster; Adsorption; Carbon dioxide; DFT; PW91;

D O I：

10.1063/1.4872603

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The activation and adsorption of CO2 over Cun clusters have been investigated by first principle calculations. Results of these calculations are compared with the previous studies of adsorption of CO2 on Cu (hkl) surfaces [Wang et al. Surface Science 570 (2004) 205-217]. We find that CO2 is preferentially adsorbed over the clusters in comparison with Cu (hkl) surfaces. The Cu-13 cluster in particular dissociates the CO2 molecule adsorbed on the one of the caps of the icosahedron into CO and atomic oxygen. This activated configuration can act as a precursor to reactions leading to hydrocarbon fuels from CO2.

引用

页码：364 / +

页数：2