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Abbasi, Amirali, Jahanbin Sardroodi, Jaber. (1396). Density functional theory study of the adsorption of toxic large molecules on nitrogen modified TiO2 anatase nanoparticles. , 1(1), 43-57. doi: 10.22049/cic.2018.13720
Amirali Abbasi; Jaber Jahanbin Sardroodi. "Density functional theory study of the adsorption of toxic large molecules on nitrogen modified TiO2 anatase nanoparticles". , 1, 1, 1396, 43-57. doi: 10.22049/cic.2018.13720
Abbasi, Amirali, Jahanbin Sardroodi, Jaber. (1396). 'Density functional theory study of the adsorption of toxic large molecules on nitrogen modified TiO2 anatase nanoparticles', , 1(1), pp. 43-57. doi: 10.22049/cic.2018.13720
Abbasi, Amirali, Jahanbin Sardroodi, Jaber. Density functional theory study of the adsorption of toxic large molecules on nitrogen modified TiO2 anatase nanoparticles. , 1396; 1(1): 43-57. doi: 10.22049/cic.2018.13720

Density functional theory study of the adsorption of toxic large molecules on nitrogen modified TiO2 anatase nanoparticles

Communications In Catalysis
مقاله 5، دوره 1، شماره 1، اردیبهشت 2024، صفحه 43-57    اصل مقاله (585 K)
نوع مقاله: Original Article
شناسه دیجیتال (DOI): 10.22049/cic.2018.13720
نویسندگان
Amirali Abbasi* 1؛ Jaber Jahanbin Sardroodi2
1Department of chemistry, Azarbaijan Shahid Madani University
2Department of Chemistry, Azarbaijan Shahid Madani University
چکیده
First principles calculations were performed to study the adsorption behaviors of  large organic molecules on the pristine and N-doped TiO2 anatase articles. Both oxygen and nitrogen in the  molecule  can  react with the TiO2 nanoparticle strongly. Thus, the binding sites were located on the oxygen or nitrogen atom of the molecule, while on the TiO2 nanoparticle the binding site occurs on the five folld coordinated titanium atoms.  It was found that the adsorption on the N-doped TiO2 is more favorable in energy than the adsorption  on  the  undoped  one,  indicating  the  high  sensitivity  of  N-doped  TiO2 nanoparticles  towards  molecule  molecules.  It  means  a  dominant  effect  of  nitrogen doping on the adsorption properties of pristine TiO2. The large overlaps in the PDOS spectra of the oxygen and nitrogen atoms of the  molecule  and titanium atom of TiO2 represent a forming Ti-O and Ti-N bonds between them.
کلیدواژه‌ها
Molecule؛ TiO2 nanoparticle؛ Electronic properties؛ Density functional theory
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