Computational insights into the adsorption mechanisms of anionic dyes on the rutile TiO2 (1 1 0) surface: Combining SCC-DFT tight binding with quantum chemical and molecular dynamics simulations

Autor:	Otheman Amrhar, Han-Seung Lee, Hassane Lgaz, Avni Berisha, Eno E. Ebenso, Youngjae Cho
Rok vydání:	2023
Předmět:	Materials Chemistry Physical and Theoretical Chemistry Condensed Matter Physics Spectroscopy Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials
Zdroj:	Journal of Molecular Liquids. 377:121554
ISSN:	0167-7322
DOI:	10.1016/j.molliq.2023.121554
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d523c443e55df41f46e91535c8fd89b2 https://doi.org/10.1016/j.molliq.2023.121554 Zobrazit plný text záznamu Full Text from ScienceDirect