| 1. |
- Persson, Petter, et al.
(författare)
-
N1s x-ray Absorption Study of the Bonding Interaction of Bi-Isonicotinic Acid on Rutile TiO2 (110)
- 2000
-
Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 112:9, s. 3945-3948
-
Tidskriftsartikel (refereegranskat)abstract
- N1s x-ray absorption spectra of bi-isonicotinic acid (2,28-bipyridine–4,48-dicarboxylic acid! on rutile TiO2(110) have been studied experimentally and quantum chemically. Differences between multilayer and monolayer spectra are explained by the adsorbate bonding to the substrate. A connection to the electronic coupling in dye-sensitized electrochemical devices is made.
|
|
| 2. |
|
|
| 3. |
|
|
| 4. |
|
|
| 5. |
- Persson, P, et al.
(författare)
-
Binding of bi-isonicotinic acid to anatase TiO2 (101)
- 2000
-
Ingår i: SOLAR ENERGY MATERIALS AND SOLAR CELLS. - : ELSEVIER SCIENCE BV. - 0927-0248. ; 63:2, s. 139-148
-
Tidskriftsartikel (refereegranskat)abstract
- The interaction between dye and semiconductor is a central aspect of dye-sensitized solar cells. We have in this payer studied the binding of the common ligand bi-isonicotinic acid (4,4'-dicarboxy-2,2'-bipyridine) to TiO-2 anatase (101) surfaces by means
|
|
| 6. |
- Persson, P., et al.
(författare)
-
Electronic interactions between aromatic adsorbates and metal oxide substrates calculated from first principles
- 2002
-
Ingår i: Chemical Physics Letters. - 0009-2614 .- 1873-4448. ; 364:5-6, s. 469-474
-
Tidskriftsartikel (refereegranskat)abstract
- The electronic structure of interfaces between aromatic adsorbates and metal oxide surfaces has been investigated using periodic hybrid ab initio Hartree-Fock-density functional theory calculations. Strong interfacial electronic coupling is observed for isonicotinic acid adsorbed on ZnO(1 0 1¯ 0) and TiO2(1 1 0) surfaces. The results are in good agreement with experiments of ultrafast surface electron transfer processes for TiO2, and current experimental controversies regarding ZnO are clarified theoretically. © 2002 Elsevier Science B.V. All rights reserved.
|
|
| 7. |
|
|
| 8. |
- Persson, P, et al.
(författare)
-
Quantum chemical prediction of the adsorption conformations and dynamics at HCOOH-covered ZnO(10(1)over-bar-0) surfaces
- 2002
-
Ingår i: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 89:3, s. 172-180
-
Tidskriftsartikel (refereegranskat)abstract
- Results from ab initio Hariree-Fock and gradient-corrected density functional theory calculations of formic acid interactions with ZnO (1010) surfaces are reported. Surface relaxation is found to affect equilibrium geometries and adsorption energies significantly. Large variations in adsorption energy with coverage and ordering of the adsorbates are revealed and explained in terms of strong and highly anisotropic electrostatic adsorbate-adsorbate interactions. The results are compared to published experimental and theoretical results, and differences in suggested binding geometries from the different studies are discussed. Dynamic properties of the adsorption, surface mobility, and surface reactivity are inferred from key elements of the potential energy surface obtained from the quantum chemical computations and supported by ab initio molecular dynamics simulations. (C) 2002 Wiley Periodicals, Inc.
|
|
| 9. |
|
|
| 10. |
|
|
