The Effect of Dispersion Correction on the Adsorption of CO on Metallic Nanoparticles

Research output: Contribution to journalArticlepeer-review

Standard

The Effect of Dispersion Correction on the Adsorption of CO on Metallic Nanoparticles. / Davis, Jack B. A.; Baletto, Francesca; Johnston, Roy L.

In: The Journal of Physical Chemistry A, Vol. 119, No. 37, 17.09.2015, p. 9703-9709.

Research output: Contribution to journalArticlepeer-review

Harvard

APA

Vancouver

Author

Bibtex

@article{b2454a19f37045c4bc9e0f679c38e4bd,
title = "The Effect of Dispersion Correction on the Adsorption of CO on Metallic Nanoparticles",
abstract = "The effect of dispersion corrections at a range of theory levels on the chemisorption properties of metallic nanoparticles is presented. The site preference for CO on Pt, Au, Pd, and Ir nanoparticles is determined for two geometries, the 38-atom truncated octahedron and the 55-atom icosahedron using density functional theory (DFT). The effects of Grimme{\textquoteright}s DFT-D2 and DFT-D3 corrections and the optPBE vdW-DF on the site preference of CO is then compared to the “standard” DFT results. Functional behavior is shown to depend not only on the metal but also on the geometry of the nanoparticle with significant effects seen for Pt and Au. There are both qualitative and quantitative differences between the functionals, with significant energetic differences in the chemical ordering of inequivalent sites and adsorption energies varying by up to 1.6 eV.",
author = "Davis, {Jack B. A.} and Francesca Baletto and Johnston, {Roy L.}",
year = "2015",
month = sep,
day = "17",
doi = "10.1021/acs.jpca.5b05710",
language = "English",
volume = "119",
pages = "9703--9709",
journal = "The Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "37",

}

RIS

TY - JOUR

T1 - The Effect of Dispersion Correction on the Adsorption of CO on Metallic Nanoparticles

AU - Davis, Jack B. A.

AU - Baletto, Francesca

AU - Johnston, Roy L.

PY - 2015/9/17

Y1 - 2015/9/17

N2 - The effect of dispersion corrections at a range of theory levels on the chemisorption properties of metallic nanoparticles is presented. The site preference for CO on Pt, Au, Pd, and Ir nanoparticles is determined for two geometries, the 38-atom truncated octahedron and the 55-atom icosahedron using density functional theory (DFT). The effects of Grimme’s DFT-D2 and DFT-D3 corrections and the optPBE vdW-DF on the site preference of CO is then compared to the “standard” DFT results. Functional behavior is shown to depend not only on the metal but also on the geometry of the nanoparticle with significant effects seen for Pt and Au. There are both qualitative and quantitative differences between the functionals, with significant energetic differences in the chemical ordering of inequivalent sites and adsorption energies varying by up to 1.6 eV.

AB - The effect of dispersion corrections at a range of theory levels on the chemisorption properties of metallic nanoparticles is presented. The site preference for CO on Pt, Au, Pd, and Ir nanoparticles is determined for two geometries, the 38-atom truncated octahedron and the 55-atom icosahedron using density functional theory (DFT). The effects of Grimme’s DFT-D2 and DFT-D3 corrections and the optPBE vdW-DF on the site preference of CO is then compared to the “standard” DFT results. Functional behavior is shown to depend not only on the metal but also on the geometry of the nanoparticle with significant effects seen for Pt and Au. There are both qualitative and quantitative differences between the functionals, with significant energetic differences in the chemical ordering of inequivalent sites and adsorption energies varying by up to 1.6 eV.

U2 - 10.1021/acs.jpca.5b05710

DO - 10.1021/acs.jpca.5b05710

M3 - Article

VL - 119

SP - 9703

EP - 9709

JO - The Journal of Physical Chemistry A

JF - The Journal of Physical Chemistry A

SN - 1089-5639

IS - 37

ER -