Citation: QIU Mei, LIU Yu, WU Juan, LI Yi, HUANG Xin, CHEN Wen-Kai, ZHANG Yong-Fan. Theoretical Investigations of the Activation of CO₂ on the Transition Metal-doped Cu(100) and Cu(111) Surfaces[J]. Chinese Journal of Structural Chemistry, ;2016, 35(5): 669-678. doi: 10.14102/j.cnki.0254-5861.2011-1097 shu

Theoretical Investigations of the Activation of CO₂ on the Transition Metal-doped Cu(100) and Cu(111) Surfaces

QIU Mei ^a ,
LIU Yu ^a ,
WU Juan ^a ,
LI Yi ^a ,
HUANG Xin ^a ,
CHEN Wen-Kai ^a ,
ZHANG Yong-Fan ^a,b,,

a.
a. College of Chemistry, Fuzhou University, Fuzhou 350116, China;
b.
b. Key Laboratory of Optoelectronic Materials Chemistry and Physics, Chinese Academy of Sciences, Fuzhou 350002, China

Corresponding author: ZHANG Yong-Fan,
Received Date: 23 December 2015
Available Online: 23 March 2016
Fund Project:

Periodic density functional theory calculations have been performed to investigate the chemisorption behavior of CO₂ molecule on a series of surface alloys that are built by dispersing individual middle-late transition metal (TM) atoms (TM = Fe, Co, Ni, Ru, Rh, Pd, Ag, Os, Ir, Pt, Au) on the Cu(100) and Cu(111) surfaces. The most stable configurations of CO₂ chemisorbed on different TM/Cu surfaces are determined, and the results show that among the late transition metals, Co, Ru, and Os are potentially good dopants to enhance the chemisorption and activation of CO₂ on copper surfaces. To obtain a deep understanding of the adsorption property, the bonding characteristics of the adsorption bonds are carefully examined by the crystal orbital Hamilton population technique, which reveals that the TM atom primarily provides d orbitals with z-component, namely d_z², d_xz, and d_yz orbitals to interact with the adsorbate.
- carbon dioxide,
- chemisorption,
- transition metal surfaces,
- DFT
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Theoretical Investigations of the Activation of CO2 on the Transition Metal-doped Cu(100) and Cu(111) Surfaces

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Theoretical Investigations of the Activation of CO₂ on the Transition Metal-doped Cu(100) and Cu(111) Surfaces