Adsorption of Water onto SrTiO3 from Periodic Møller-Plesset Second-Order Perturbation Theory

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Adsorption of Water onto SrTiO3 from Periodic Møller-Plesset Second-Order Perturbation Theory. / Holmström, E.; Foster, A. S.

julkaisussa: Journal of Chemical Theory and Computation, Vuosikerta 13, Nro 12, 12.12.2017, s. 6301-6307.

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

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Bibtex - Lataa

@article{188368f837174df988bd6acca21af2af,
title = "Adsorption of Water onto SrTiO3 from Periodic M{\o}ller-Plesset Second-Order Perturbation Theory",
abstract = "Adsorption of water onto metal oxide surfaces is a long-standing problem motivated by relevance to many promising technological applications. In this work, we compute the adsorption energy of water on SrTiO3 using periodic M{\o}ller-Plesset second-order perturbation theory (MP2). We compare our MP2 results to density functional and hybrid density functional theory calculations with and without the widely used D3 dispersion correction. The MP2 ground-state adsorption energy of water on SrTiO3 (001) at one monolayer coverage is 0.9 eV on the TiO2 termination in the molecular configuration and 0.6 eV in the dissociative configuration, the corresponding results on the SrO termination being 0.9 eV for both modes of adsorption. These results are reproduced well by the PBE and PBE0 exchange-correlation functionals. Correcting for dispersion effects through the D3 dispersion correction leads to significantly overestimated adsorption energies for both PBE and PBE0 with respect to MP2. The D3 correction also fails to capture the difference in electron correlation between the molecular and dissociative adsorption states, similarly to the optB86b van der Waals density functional.",
author = "E. Holmstr{\"o}m and Foster, {A. S.}",
year = "2017",
month = "12",
day = "12",
doi = "10.1021/acs.jctc.7b00549",
language = "English",
volume = "13",
pages = "6301--6307",
journal = "Journal of Chemical Theory and Computation",
issn = "1549-9618",
publisher = "AMERICAN CHEMICAL SOCIETY",
number = "12",

}

RIS - Lataa

TY - JOUR

T1 - Adsorption of Water onto SrTiO3 from Periodic Møller-Plesset Second-Order Perturbation Theory

AU - Holmström, E.

AU - Foster, A. S.

PY - 2017/12/12

Y1 - 2017/12/12

N2 - Adsorption of water onto metal oxide surfaces is a long-standing problem motivated by relevance to many promising technological applications. In this work, we compute the adsorption energy of water on SrTiO3 using periodic Møller-Plesset second-order perturbation theory (MP2). We compare our MP2 results to density functional and hybrid density functional theory calculations with and without the widely used D3 dispersion correction. The MP2 ground-state adsorption energy of water on SrTiO3 (001) at one monolayer coverage is 0.9 eV on the TiO2 termination in the molecular configuration and 0.6 eV in the dissociative configuration, the corresponding results on the SrO termination being 0.9 eV for both modes of adsorption. These results are reproduced well by the PBE and PBE0 exchange-correlation functionals. Correcting for dispersion effects through the D3 dispersion correction leads to significantly overestimated adsorption energies for both PBE and PBE0 with respect to MP2. The D3 correction also fails to capture the difference in electron correlation between the molecular and dissociative adsorption states, similarly to the optB86b van der Waals density functional.

AB - Adsorption of water onto metal oxide surfaces is a long-standing problem motivated by relevance to many promising technological applications. In this work, we compute the adsorption energy of water on SrTiO3 using periodic Møller-Plesset second-order perturbation theory (MP2). We compare our MP2 results to density functional and hybrid density functional theory calculations with and without the widely used D3 dispersion correction. The MP2 ground-state adsorption energy of water on SrTiO3 (001) at one monolayer coverage is 0.9 eV on the TiO2 termination in the molecular configuration and 0.6 eV in the dissociative configuration, the corresponding results on the SrO termination being 0.9 eV for both modes of adsorption. These results are reproduced well by the PBE and PBE0 exchange-correlation functionals. Correcting for dispersion effects through the D3 dispersion correction leads to significantly overestimated adsorption energies for both PBE and PBE0 with respect to MP2. The D3 correction also fails to capture the difference in electron correlation between the molecular and dissociative adsorption states, similarly to the optB86b van der Waals density functional.

UR - http://www.scopus.com/inward/record.url?scp=85038260888&partnerID=8YFLogxK

U2 - 10.1021/acs.jctc.7b00549

DO - 10.1021/acs.jctc.7b00549

M3 - Article

VL - 13

SP - 6301

EP - 6307

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 12

ER -

ID: 16791339