Advanced

Periodic Hartree-Fock Study of the Adsorption of Formic Acid on ZnO(10-10)

Persson, Petter LU and Ojamäe, L. (2000) In Chemical Physics Letters 321(3-4). p.302-308
Abstract
Adsorption of formic acid (HCOOH) on ZnO() surfaces has been investigated by means of quantum-chemical ab initio periodic Hartree–Fock calculations. One ‘bridging' structure, characterized by a formate anion symmetrically bonded via its two oxygens to two surface Zn atoms and the acidic proton bound to a surface oxygen, and two ‘unidentate' structures, characterized by one Znsurf–Oads bond and the acidic proton bound to a surface oxygen, were investigated. It was found that a tilted bridging geometry represents the most stable adsorption mode, with an adsorption energy of 52.4 kcal/mol. A bridging structure tilted by 15° is energetically favourable compared to an upright bridging structure by 6.9 kcal/mol, which makes the bridging... (More)
Adsorption of formic acid (HCOOH) on ZnO() surfaces has been investigated by means of quantum-chemical ab initio periodic Hartree–Fock calculations. One ‘bridging' structure, characterized by a formate anion symmetrically bonded via its two oxygens to two surface Zn atoms and the acidic proton bound to a surface oxygen, and two ‘unidentate' structures, characterized by one Znsurf–Oads bond and the acidic proton bound to a surface oxygen, were investigated. It was found that a tilted bridging geometry represents the most stable adsorption mode, with an adsorption energy of 52.4 kcal/mol. A bridging structure tilted by 15° is energetically favourable compared to an upright bridging structure by 6.9 kcal/mol, which makes the bridging adsorption mode 6.3 kcal/mol more favourable than the most stable unidentate adsorption mode. The dependence of the adsorption energy on the surface coverage was also investigated. In addition, the structures of the ZnO bulk and of the clean surface have been calculated. (Less)
Please use this url to cite or link to this publication:
author
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
321
issue
3-4
pages
302 - 308
publisher
Elsevier
ISSN
0009-2614
DOI
10.1016/S0009-2614(00)00347-X
language
English
LU publication?
no
id
b8f13e6f-dfd2-4ac9-b8a9-b144c184deac (old id 1457908)
date added to LUP
2009-08-27 16:23:22
date last changed
2016-06-29 09:14:14
@article{b8f13e6f-dfd2-4ac9-b8a9-b144c184deac,
  abstract     = {Adsorption of formic acid (HCOOH) on ZnO() surfaces has been investigated by means of quantum-chemical ab initio periodic Hartree–Fock calculations. One ‘bridging' structure, characterized by a formate anion symmetrically bonded via its two oxygens to two surface Zn atoms and the acidic proton bound to a surface oxygen, and two ‘unidentate' structures, characterized by one Znsurf–Oads bond and the acidic proton bound to a surface oxygen, were investigated. It was found that a tilted bridging geometry represents the most stable adsorption mode, with an adsorption energy of 52.4 kcal/mol. A bridging structure tilted by 15° is energetically favourable compared to an upright bridging structure by 6.9 kcal/mol, which makes the bridging adsorption mode 6.3 kcal/mol more favourable than the most stable unidentate adsorption mode. The dependence of the adsorption energy on the surface coverage was also investigated. In addition, the structures of the ZnO bulk and of the clean surface have been calculated.},
  author       = {Persson, Petter and Ojamäe, L.},
  issn         = {0009-2614},
  language     = {eng},
  number       = {3-4},
  pages        = {302--308},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Periodic Hartree-Fock Study of the Adsorption of Formic Acid on ZnO(10-10)},
  url          = {http://dx.doi.org/10.1016/S0009-2614(00)00347-X},
  volume       = {321},
  year         = {2000},
}