Effect of Surface Anions Adsorbed by Rutile TiO<sub>2</sub> (001) on Photocatalytic Nitrogen Reduction Reaction: A Density Functional Theory Calculation
The adsorption of common anions found in water can have a considerable impact on the surface state and optical characteristics of titanium dioxide (TiO<sub>2</sub>), which has an important impact on the photocatalytic nitrogen reduction reaction (NRR). This work utilizes density function...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-09-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/29/19/4566 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850185008333979648 |
|---|---|
| author | Xiaoyu Jiang Mengyuan Gao Hongda Li |
| author_facet | Xiaoyu Jiang Mengyuan Gao Hongda Li |
| author_sort | Xiaoyu Jiang |
| collection | DOAJ |
| description | The adsorption of common anions found in water can have a considerable impact on the surface state and optical characteristics of titanium dioxide (TiO<sub>2</sub>), which has an important impact on the photocatalytic nitrogen reduction reaction (NRR). This work utilizes density functional theory (DFT) computations to examine the electronic and optical characteristics of the TiO<sub>2</sub> (001) surface under various anion adsorptions in order to clarify their influence on the photocatalytic NRR of TiO<sub>2</sub>. The modifications in the structure, optical, and electronic properties of TiO<sub>2</sub> before and after anion adsorption are investigated. In addition, the routes of Gibbs free energy for the NRR are also evaluated. The results indicate that the adsorption of anions modifies the surface characteristics of TiO<sub>2</sub> to a certain degree, hence impacting the separating and recombining charge carriers by affecting the energy gap of TiO<sub>2</sub>. More importantly, the adsorption of anions can increase the energy barriers for the NRR, thereby exerting a detrimental effect on its photocatalytic activity. These findings provide a valuable theoretical contribution to understanding the photocatalytic reaction process of TiO<sub>2</sub> and its potential application of NRR in the actual complex water phase. |
| format | Article |
| id | doaj-art-8fb4af333d424bc9a76f360e50d07972 |
| institution | OA Journals |
| issn | 1420-3049 |
| language | English |
| publishDate | 2024-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-8fb4af333d424bc9a76f360e50d079722025-08-20T02:16:54ZengMDPI AGMolecules1420-30492024-09-012919456610.3390/molecules29194566Effect of Surface Anions Adsorbed by Rutile TiO<sub>2</sub> (001) on Photocatalytic Nitrogen Reduction Reaction: A Density Functional Theory CalculationXiaoyu Jiang0Mengyuan Gao1Hongda Li2Suzhou Institute for Advanced Research, University of Science and Technology of China, Suzhou 215123, ChinaSchool of Materials Science and Engineering, Henan Normal University, Xinxiang 453007, ChinaSuzhou Institute for Advanced Research, University of Science and Technology of China, Suzhou 215123, ChinaThe adsorption of common anions found in water can have a considerable impact on the surface state and optical characteristics of titanium dioxide (TiO<sub>2</sub>), which has an important impact on the photocatalytic nitrogen reduction reaction (NRR). This work utilizes density functional theory (DFT) computations to examine the electronic and optical characteristics of the TiO<sub>2</sub> (001) surface under various anion adsorptions in order to clarify their influence on the photocatalytic NRR of TiO<sub>2</sub>. The modifications in the structure, optical, and electronic properties of TiO<sub>2</sub> before and after anion adsorption are investigated. In addition, the routes of Gibbs free energy for the NRR are also evaluated. The results indicate that the adsorption of anions modifies the surface characteristics of TiO<sub>2</sub> to a certain degree, hence impacting the separating and recombining charge carriers by affecting the energy gap of TiO<sub>2</sub>. More importantly, the adsorption of anions can increase the energy barriers for the NRR, thereby exerting a detrimental effect on its photocatalytic activity. These findings provide a valuable theoretical contribution to understanding the photocatalytic reaction process of TiO<sub>2</sub> and its potential application of NRR in the actual complex water phase.https://www.mdpi.com/1420-3049/29/19/4566rutile TiO<sub>2</sub>nitrogen reduction reaction (NRR)DFT calculationanion adsorptionphotocatalysis |
| spellingShingle | Xiaoyu Jiang Mengyuan Gao Hongda Li Effect of Surface Anions Adsorbed by Rutile TiO<sub>2</sub> (001) on Photocatalytic Nitrogen Reduction Reaction: A Density Functional Theory Calculation Molecules rutile TiO<sub>2</sub> nitrogen reduction reaction (NRR) DFT calculation anion adsorption photocatalysis |
| title | Effect of Surface Anions Adsorbed by Rutile TiO<sub>2</sub> (001) on Photocatalytic Nitrogen Reduction Reaction: A Density Functional Theory Calculation |
| title_full | Effect of Surface Anions Adsorbed by Rutile TiO<sub>2</sub> (001) on Photocatalytic Nitrogen Reduction Reaction: A Density Functional Theory Calculation |
| title_fullStr | Effect of Surface Anions Adsorbed by Rutile TiO<sub>2</sub> (001) on Photocatalytic Nitrogen Reduction Reaction: A Density Functional Theory Calculation |
| title_full_unstemmed | Effect of Surface Anions Adsorbed by Rutile TiO<sub>2</sub> (001) on Photocatalytic Nitrogen Reduction Reaction: A Density Functional Theory Calculation |
| title_short | Effect of Surface Anions Adsorbed by Rutile TiO<sub>2</sub> (001) on Photocatalytic Nitrogen Reduction Reaction: A Density Functional Theory Calculation |
| title_sort | effect of surface anions adsorbed by rutile tio sub 2 sub 001 on photocatalytic nitrogen reduction reaction a density functional theory calculation |
| topic | rutile TiO<sub>2</sub> nitrogen reduction reaction (NRR) DFT calculation anion adsorption photocatalysis |
| url | https://www.mdpi.com/1420-3049/29/19/4566 |
| work_keys_str_mv | AT xiaoyujiang effectofsurfaceanionsadsorbedbyrutiletiosub2sub001onphotocatalyticnitrogenreductionreactionadensityfunctionaltheorycalculation AT mengyuangao effectofsurfaceanionsadsorbedbyrutiletiosub2sub001onphotocatalyticnitrogenreductionreactionadensityfunctionaltheorycalculation AT hongdali effectofsurfaceanionsadsorbedbyrutiletiosub2sub001onphotocatalyticnitrogenreductionreactionadensityfunctionaltheorycalculation |