Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417927 | Journal of Molecular Structure: THEOCHEM | 2008 | 6 Pages |
Abstract
The adsorption and dissociation of molecular oxygen on spinel CuCr2O4 (100) surface were carried out by first-principles calculations based on density functional theory (DFT). The calculated results indicate that the Cr site is most favorable for atomic oxygen adsorption, with an adsorption energy of 402.8 kJ/mol. For molecular oxygen adsorption, there are three types of favorable interaction modes: O2 forms bonds with the Cu site or O2 binds to two Cr sites or O2 interacts with both Cu and Cr sites simultaneously. The lowest activation energy (Ea = 35.4 kJ/mol) was found through exploring possible reaction pathways for O2 dissociation. The relationship between Ea and reaction enthalpy (ÎH) for O2 dissociation adsorption reactions fits Brønsted-Evans-Polanyi (BEP) behavior.
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Authors
Xiang-Lan Xu, Wen-Kai Chen, Jun-qian Li,