DFT study of adsorption of CO2 on palladium cluster doped by transition metal

被引：17

作者：

Saputro, A. G. ^{[1
,2
]}

Agusta, M. K. ^{[1
,2
]}

Wungu, T. D. K. ^{[2
,3
]}

Suprijadi ^{[2
,4
]}

Rusydi, F. ^{[5
]}

Dipojono, H. K. ^{[1
,2
]}

机构：

[1] Inst Teknol Bandung, Fac Ind Technol, Engn Phys Res Grp, Jl Ganesha 10, Bandung 40132, Indonesia

[2] Inst Teknol Bandung, Res Ctr Nanosci & Nanotechnol, Jl Ganesha 10, Bandung 40132, Indonesia

[3] Inst Teknol Bandung, Fac Math & Nat Sci, Nucl & Biophys Res Grp, Jl Ganesha 10, Bandung 40132, Indonesia

[4] Inst Teknol Bandung, Fac Math & Nat Sci, Theoret High Energy Phys & Instrumentat Res Grp, Jl Ganesha 10, Bandung 40132, Indonesia

[5] Airlangga Univ, Fac Sci & Technol, Dept Phys, Theoret Phys Res Grp, Surabaya 60115, Indonesia

来源：

6TH ASIAN PHYSICS SYMPOSIUM | 2016年 / 739卷

关键词：

METHANOL SYNTHESIS; HYDROGENATION;

D O I：

10.1088/1742-6596/739/1/012083

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We report on a theoretical study of CO2 adsorption on Pd-6-M (M: Ni, Cu, Pt, Rh) cluster using first-principles density functional theory (DFT) calculations. We find that CO2 molecule is adsorbed with a bidendate configuration on Pd-7 and on most of Pd6M clusters. The bidendate adsorption configuration is formed due to the filling of the unoccupied pi(u)* orbital of CO2 molecule upon its interaction with d-orbitals of the cluster. We find that transition metal doping could modify the adsorption energy, adsorption site and adsorption configuration of CO2 molecule on Pd-7 cluster. We also predict that the usage of Pd6M clusters as CO2 hydrogenation catalysts might facilitate the formations of HCOO/COOH.

引用

页数：6

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