Computational study of the interaction between azo dye (RR141) and Hematite α-Fe2O3(1 1 1) Surface: Density functional theory and molecular dynamics simulation-Reference-Cited by-同舟云学术

Computational study of the interaction between azo dye (RR141) and Hematite α-Fe2O3(1 1 1) Surface: Density functional theory and molecular dynamics simulation

Published:2023-12 Issue: Volume:1230 Page:114355
ISSN:2210-271X
Container-title:Computational and Theoretical Chemistry
language:en
Short-container-title:Computational and Theoretical Chemistry

Author:

Belghiti M.E.^ORCID,Mouldar Jihan,Bakasse Mina

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry

Reference45 articles.

1. Adsorption properties of the molecule resveratrol on CNT(8,0–10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations;Sheikhi;J. Mol. Struct.,2018

2. Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster;Beheshtian;Comput. Mater. Sci,2012

3. A DFT study on the adsorption of benzodiazepines to vermiculite surfaces;Carvalho;J. Mol. Model.,2014

4. Geometric structure and SOF2 adsorption behavior of Ptn (n=1-4) clustered (8, 0) single-walled CNT using density functional theory;Cui;J. Fluor. Chem.,2018

5. Puvaneswari, N., Muthukrishnan, J. & Gunasekaran, P. Toxicity assessment and microbial degradation of azo dyes. IJEB Vol4408 August 2006 (2006).

Cited by 3 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Unveiling the oxidation mechanism of persistent organic contaminants via visible light-induced dye-sensitized reaction by red mud suspension with peroxymonosulfate;Water Research;2024-04

2. Chemical reactivity and regioselectivity investigation for the formation of 3,5-disubstituted isoxazole via cycloaddition [2 + 3] and antitrypanosomal activity prediction;Computational and Theoretical Chemistry;2024-03

3. Detailed experimental performance of two new pyrimidine-pyrazole derivatives as corrosion inhibitors for mild steel in HCl media combined with DFT/MDs simulations of bond breaking upon adsorption;Colloids and Surfaces A: Physicochemical and Engineering Aspects;2024-01