DFT Study for Adsorption and Decomposition Mechanism of Trimethylene Oxide on Al(111) Surface 


Vol. 35,  No. 7, pp. 2013-2018, Jul.  2014
10.5012/bkcs.2014.35.7.2013


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  Abstract

The adsorption and decomposition of trimethylene oxide (C3H6O) molecule on the Al(111) surface were investigated by the generalized gradient approximation (GGA) of density functional theory (DFT). The calculations employed a supercell (6 × 6 × 3) slab model and three-dimensional periodic boundary conditions. The strong attractive forces between C3H6O molecule and Al atoms induce the C-O bond breaking of the ring C3H6O molecule. Subsequently, the dissociated radical fragments of C2H6O molecule oxidize the Al surface. The largest adsorption energy is about −260.0 kJ/mol in V3, V4 and P2, resulting a ring break at the C-O bond. We also investigated the decomposition mechanism of C3H6O molecules on the Al(111) surface. The activation energies (Ea) for the dissociations V3, V4 and P2 are 133.3, 166.8 and 174.0 kJ/mol, respectively. The hcp site is the most reactive position for C3H6O decomposing.

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[IEEE Style]

C. Ye, J. Sun, F. Zhao, S. Xu, X. Ju, "DFT Study for Adsorption and Decomposition Mechanism of Trimethylene Oxide on Al(111) Surface," Bulletin of the Korean Chemical Society, vol. 35, no. 7, pp. 2013-2018, 2014. DOI: 10.5012/bkcs.2014.35.7.2013.

[ACM Style]

Cai-Chao Ye, Jie Sun, Feng-Qi Zhao, Si-Yu Xu, and Xue-Hai Ju. 2014. DFT Study for Adsorption and Decomposition Mechanism of Trimethylene Oxide on Al(111) Surface. Bulletin of the Korean Chemical Society, 35, 7, (2014), 2013-2018. DOI: 10.5012/bkcs.2014.35.7.2013.

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ISSN(Print) 0253-2964
ISSN(Online) 1229-5949