Periodic Hartree-Fock Study of the Adsorption of Formic Acid on ZnO(10-10)
(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)
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https://lup.lub.lu.se/record/1457908
- author
- Persson, Petter LU and Ojamäe, L.
- publishing date
- 2000
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Chemical Physics Letters
- volume
- 321
- issue
- 3-4
- pages
- 302 - 308
- publisher
- Elsevier
- external identifiers
-
- scopus:0000003205
- ISSN
- 0009-2614
- DOI
- 10.1016/S0009-2614(00)00347-X
- language
- English
- LU publication?
- no
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- b8f13e6f-dfd2-4ac9-b8a9-b144c184deac (old id 1457908)
- date added to LUP
- 2016-04-01 16:15:16
- date last changed
- 2022-03-14 23:13:45
@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}}, doi = {{10.1016/S0009-2614(00)00347-X}}, volume = {{321}}, year = {{2000}}, }