Glycine Adsorption on (101̅0) ZnO Surfaces

Autor:	Thomas Frauenheim, Adriel Dominguez, Ney H. Moreira, A. L. da Rosa, Grygoriy Dolgonos
Rok vydání:	2011
Předmět:	Molecular adsorption Range (particle radiation) Chemistry chemistry.chemical_element Oxygen Surfaces Coatings and Films Electronic Optical and Magnetic Materials Crystallography General Energy Adsorption Glycine Monolayer Molecule Amine gas treating Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry C. 115:6491-6495
ISSN:	1932-7455 1932-7447
Popis:	The structural and electronic properties of glycine adsorbed on nonpolar (1010) ZnO surfaces have been investigated by using the self-consistent-charge density-functional-based tight-binding (SCC-DFTB) method. A coverage range from 0.25 to 1 monolayer (ML) was considered. We found that the molecule prefers to adsorb dissociatively for all coverages and adsorption modes. For 1 ML coverage, the molecule binds to the surface through either the carboxyl or the amine group with similar adsorption energies. In particular, adsorption through the amine group has a strong influence on the surface electronic properties. For coverages of 0.5 and 0.25 ML, glycine binds to the surface through both functional groups. Additionally, we studied the adsorption of glycine on oxygen-reduced surfaces. Our results show that the presence of oxygen vacancies slightly enhances the molecular adsorption energy compared to the adsorption on the defect-free surface.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::fb93737c8619656f0ce5d4acd4979969 https://doi.org/10.1021/jp107576g Zobrazit plný text záznamu