Quantum Chemical Prediction of Reaction Pathways and Rate Constants for the Reactions of O-x (x=1 and 2) with Pristine and Defective Graphite (0001) Surfaces

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Title:	Quantum Chemical Prediction of Reaction Pathways and Rate Constants for the Reactions of O-x (x=1 and 2) with Pristine and Defective Graphite (0001) Surfaces
Authors:	Xu, SC (Xu, S.C.) Chen, HL (Chen, Hui-Lung) Lin, MC (Lin, M.C.)
Contributors:	Inst Appl Chem
Keywords:	DENSITY-FUNCTIONAL-THEORY ATOMIC OXYGEN DISSOCIATIVE ADSORPTION KINETICS OXIDATION CARBON SIMULATIONS
Date:	2012-01
Issue Date:	2013-02-25 10:57:35 (UTC+8)
Abstract:	We present reaction pathways for adsorption reactions of the O atom and O-2 molecule in the pristine and monovacancy defective graphite (0001) based on quantum chemical potential energy surfaces (PESs) obtained by the dispersion-augmented density-functional tight-binding (DFTB-D) method. We use a dicircumcoronene C96H24 (L0D) graphene slab as the pristine graphite (0001) model and dicircumcoronene C95H24 (LIV) as the graphite (0001) monovacancy defect model. We found that the adsorption reactions of O and O-2 on the L0D surface can produce defects on the graphite surface. O can yield CO, while O-2 can yield both CO and CO2 molecules. The adsorption reactions of the O and O-2 on the LW surface can produce a 2-C defective graphite surface and CO, and CO and CO2, respectively. The O and O-2 more readily oxidize the defected surface, LIV, than the defect-free surface, L0D. On the basis of the computed reaction pathways, we predict reaction rate constants in the temperature range between 300 and 3000 K using Rice-Ramsperger-Kassel-Marcus (RRKM) theory. High-temperature quantum chemical molecular dynamics simulations at 3000 K based on on-the-fly DFTB-D energies and gradients support the results of our PES studies.
Relation:	JOURNAL OF PHYSICAL CHEMISTRY C 卷: 116 期: 2 頁數: 1841-1849
Appears in Collections:	[Department of Chemistry & Graduate Institute of Applied Chemistry ] journal articles

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