Quantum-chemical study of the interface formed by carboxylic species on TiO2 nanoparticles. 1. Nanoparticle surface |
| |
| Authors: | Elena F Sheka Ekaterina A Nikitina Valentin A Zayets Ilya Ya Ginzburg and Joop Schoonman |
| |
| Institution: | (1) Department of Geosciences, Crystallography Laboratory, Virginia Tech, Blacksburg, VA 24061, USA;(2) Peter A. Rock Thermochemistry Laboratory and NEAT ORU, University of California, Davis, CA 95616, USA;(3) Intense Pulsed Neutron Source Division, Argonne National Laboratory, Argonne, IL 60439, USA;(4) Chemical Sciences Division, Oak Ridge National Laboratory, MS-6110, Oak Ridge, TN 37831-6110, USA;(5) Neutron Scattering Science Division, Oak Ridge National Laboratory, MS-6475, Oak Ridge, TN 37831-6475, USA;(6) Department of Chemical Engineering, Vanderbilt University, Nashville, TN 37235, USA |
| |
| Abstract: | The current paper presents results of a quantum-chemical study of the surface structure of nanoparticles of both rutile and anatase crystallographic modifications. Different stages of the surface relaxation are discussed. Water adsorption is considered. The calculations were performed in the spd-basis by using semi-empirical quantum-chemical codes, both sequential and parallel. The results are mainly addressed to the study of the interface formed by titania nanoparticles and a set of carboxylated species, namely, benzoic, bi-isonicotinic acids as well as tris-(2,2′-dcbipyridine) Fe(II) complex placed on the surface of either rutile or anatase polymorphs. |
| |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ |
|
