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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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