Accurate theoretical methods are needed to correctly describe adsorption on solid surfaces or in porous materials. The random phase approximation (RPA) with singles corrections scheme and the second order Møller-Plesset perturbation theory (MP2) are two schemes, which offer high accuracy at affordable computational cost. However, there is little knowledge about their applicability and reliability for different adsorbates and surfaces. Here, we calculate adsorption energies of seven different molecules in zeolite chabazite to show that RPA with singles corrections is superior to MP2, not only in terms of accuracy but also in terms of computer time. Therefore, RPA with singles is a suitable scheme for obtaining highly accurate adsorption energies in porous materials and similar systems.
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Efficient and accurate description of adsorption in zeolites
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21 December 2019
Research Article|
December 17 2019
Efficient and accurate description of adsorption in zeolites
Special Collection:
JCP Emerging Investigators Special Collection
Jiří Klimeš
;
Jiří Klimeš
a)
1
Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University
, Ke Karlovu 3, CZ-12116 Prague 2, Czech Republic
2
J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic
, Dolejškova 3, CZ-18223 Prague 8, Czech Republic
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David P. Tew
David P. Tew
3
Max-Planck-Institut für Festkörperforschung
, Heisenbergstraße 1, 70569 Stuttgart, Germany
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a)
Electronic mail: klimes@karlov.mff.cuni.cz
Note: This paper is part of the JCP Emerging Investigators Special Collection.
J. Chem. Phys. 151, 234108 (2019)
Article history
Received:
August 06 2019
Accepted:
November 22 2019
Citation
Jiří Klimeš, David P. Tew; Efficient and accurate description of adsorption in zeolites. J. Chem. Phys. 21 December 2019; 151 (23): 234108. https://doi.org/10.1063/1.5123425
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