Journal
CHEMICAL PHYSICS LETTERS
Volume 396, Issue 4-6, Pages 384-392Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2004.08.078
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The adsorption of CO on (1 1 1), (1 1 0) surfaces of ceria (CeO2) was studied using projector-augmented wave (PAW) method based density-functional theory within generalized gradient approximation (GGA). It is found that there exist different adsorption features for CO on (1 1 1) and (1 1 0) surfaces. While only weak adsorptions are found on (1 1 1) surface, both weak and strong adsorptions exist on (1 1 0) surface. Electrostatic interactions were involved in the weak interactions, while covalent bonding was developed in the strong adsorptions. The strongly adsorbed CO on the (1 1 0) surface of CeO2 forms carbonate species as found in the IR experiments. (C) 2004 Elsveir B.V. All rights reserved.
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