Citation: MAN Mei-Ling, LU Chun-Hai, CHEN Wen-Kai, LI Yi, ZHANG Yong-Fan. Adsorption Properties of CO Molecules on Pt/t-ZrO₂(101) Surfaces[J]. Acta Physico-Chimica Sinica, ;2012, 28(01): 51-57. doi: 10.3866/PKU.WHXB20122851 shu

Adsorption Properties of CO Molecules on Pt/t-ZrO₂(101) Surfaces

1.
1. State Key Laboratory Breeding Base of Photocatalysis, Department of Chemistry, Fuzhou University, Fuzhou 350002, P. R. China;
2. College of Nuclear Technology and Automation Engineering, Chengdu University of Technology, Chengdu 610059, P. R. China

Received Date: 25 August 2011
Available Online: 30 September 2011
Fund Project: 国家自然科学基金(90922022) (90922022)福建省高等学校新世纪优秀人才计划(HX2006-103)资助项目 (HX2006-103)

We studied the adsorption of CO molecules on perfect and Pt-adsorbed t-ZrO₂(101) surfaces using a periodic slab model by PW91 of generalized gradient approximation (GGA) within the framework of density functional theory. The results indicated that the second sub-surface oxygen and the second bridge sites are the most stable adsorbed sites for CO and Pt on the ZrO₂(101) surface, respectively. When the coverage is 0.25 ML (monolayer) the most stable models were obtained with adsorption energies of 56.2 and 352.7 kJ·mol^-1. The most stable model of CO adsorbed on the Pt/t-ZrO₂(101) surface was obtained by C-end adsorption with an adsorption energy of 323.8 kJ·mol^-1. We considered vibrational frequency calculations, density of states and the Mulliken population of the adsorption systems before and after adsorption and these were compared for CO and Pt adsorption onto the ZrO₂ surface. The results indicate that the C―O bond length of 0.1161 nm after adsorption at the C-end is elongated compared with the 0.1141 and 0.1136 nm of free and adsorbed on ZrO₂. The vibrational frequency of CO at 2018 cm^-1 is red-shifted compared with free CO. CO has some positive charge after adsorption and charge transfer is predominantly by the π back-donation bonding mechanism of the Pt 5d→CO 2π orbital.
- Density functional theory,
- Tetra nal zirconia,
- CO,
- Adsorption,
- Pt
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沈阳化工大学材料科学与工程学院沈阳 110142

Adsorption Properties of CO Molecules on Pt/t-ZrO2(101) Surfaces

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Adsorption Properties of CO Molecules on Pt/t-ZrO₂(101) Surfaces