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Accurate adsorption energies for small molecules on oxide surfaces: CH 4 /MgO(001) and C 2 H 6 /MgO(001)
Author(s) -
Boese A. Daniel,
Sauer Joachim
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24462
Subject(s) - adsorption , cluster (spacecraft) , perturbation theory (quantum mechanics) , density functional theory , chemistry , molecule , methane , atomic physics , computational chemistry , molecular physics , materials science , physics , quantum mechanics , programming language , organic chemistry , computer science
A hybrid method is applied that combines second order Møller–Plesset perturbation theory (MP2) for cluster models with density functional theory for periodic (slab) models to obtain structures and energies for methane and ethane molecules adsorbed on the MgO(001) surface. Single point calculations are performed to estimate the effect of increasing the cluster size on the MP2 energies and to evaluate the difference between coupled cluster (CCSD(T)) and MP2 energies. The final estimates of the adsorption energies are 12.9 ± 1.3 and 18.9 ± 1.8 kJ/mol for CH 4 and C 2 H 6 , respectively. © 2016 Wiley Periodicals, Inc.