The Gas-Sensing Properties of Ag-/Au-Modified Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (T=O, F, OH) Monolayers for HCHO and C<sub>6</sub>H<sub>6</sub> Gases
Based on density functional theory calculations, this study analyzed the gas-sensing performance of Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (T=O, F, OH) monolayers modified with precious metal atoms (Ag and Au) for HCHO and C<sub>6</sub>H<sub>6&...
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2025-01-01
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| author | Xinghua Qi Bahadar Nawab Khattak Arif Alam Wenfu Liu Yingang Gui |
| author_facet | Xinghua Qi Bahadar Nawab Khattak Arif Alam Wenfu Liu Yingang Gui |
| author_sort | Xinghua Qi |
| collection | DOAJ |
| description | Based on density functional theory calculations, this study analyzed the gas-sensing performance of Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (T=O, F, OH) monolayers modified with precious metal atoms (Ag and Au) for HCHO and C<sub>6</sub>H<sub>6</sub> gas molecules. Firstly, stable structures of Ag- and Au-single-atom doped Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (T=O, F, OH) surfaces were constructed and then HCHO and C<sub>6</sub>H<sub>6</sub> gas molecules were set to approach the modified structures at different initial positions. The most stable adsorption structure was selected for further analysis of the adsorption energy, adsorption distance, charge transfer, charge deformation density, total density of states, and partial density of states. The results show that the Ag and Au modifications improved the adsorption performance of Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> for HCHO and C<sub>6</sub>H<sub>6</sub>. In comparison, the effect of the Au modification was better than that of Ag. For Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub>, the Ag and Au doping modifications did not significantly change the adsorption effects for HCHO and C<sub>6</sub>H<sub>6</sub>. However, the Ag and Au doping modifications decreased the adsorption of Ti<sub>3</sub>C<sub>2</sub>(OH)<sub>2</sub> for HCHO, while there was no significant change in the gas adsorption for C<sub>6</sub>H<sub>6</sub>. The above results serve as a theoretical foundation for the design of new sensors for HCHO and C<sub>6</sub>H<sub>6</sub>. |
| format | Article |
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| institution | Kabale University |
| issn | 1420-3049 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | MDPI AG |
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| series | Molecules |
| spelling | doaj-art-bfcc3b4d5d8f4b76a4d8eb3fd2850f1c2025-01-24T13:43:09ZengMDPI AGMolecules1420-30492025-01-0130221910.3390/molecules30020219The Gas-Sensing Properties of Ag-/Au-Modified Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (T=O, F, OH) Monolayers for HCHO and C<sub>6</sub>H<sub>6</sub> GasesXinghua Qi0Bahadar Nawab Khattak1Arif Alam2Wenfu Liu3Yingang Gui4College of Economics and Management, Huanghuai University, Zhumadian 463000, ChinaDepartment of Development Studies, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22010, PakistanDepartment of Development Studies, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22010, PakistanCollege of Energy Engineering, Huanghuai University, Zhumadian 463000, ChinaCollege of Engineering and Technology, Southwest University, Chongqing 400715, ChinaBased on density functional theory calculations, this study analyzed the gas-sensing performance of Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (T=O, F, OH) monolayers modified with precious metal atoms (Ag and Au) for HCHO and C<sub>6</sub>H<sub>6</sub> gas molecules. Firstly, stable structures of Ag- and Au-single-atom doped Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (T=O, F, OH) surfaces were constructed and then HCHO and C<sub>6</sub>H<sub>6</sub> gas molecules were set to approach the modified structures at different initial positions. The most stable adsorption structure was selected for further analysis of the adsorption energy, adsorption distance, charge transfer, charge deformation density, total density of states, and partial density of states. The results show that the Ag and Au modifications improved the adsorption performance of Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> for HCHO and C<sub>6</sub>H<sub>6</sub>. In comparison, the effect of the Au modification was better than that of Ag. For Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub>, the Ag and Au doping modifications did not significantly change the adsorption effects for HCHO and C<sub>6</sub>H<sub>6</sub>. However, the Ag and Au doping modifications decreased the adsorption of Ti<sub>3</sub>C<sub>2</sub>(OH)<sub>2</sub> for HCHO, while there was no significant change in the gas adsorption for C<sub>6</sub>H<sub>6</sub>. The above results serve as a theoretical foundation for the design of new sensors for HCHO and C<sub>6</sub>H<sub>6</sub>.https://www.mdpi.com/1420-3049/30/2/219MXeneAg/Au modificationadsorptiongas-sensing propertiesDFT |
| spellingShingle | Xinghua Qi Bahadar Nawab Khattak Arif Alam Wenfu Liu Yingang Gui The Gas-Sensing Properties of Ag-/Au-Modified Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (T=O, F, OH) Monolayers for HCHO and C<sub>6</sub>H<sub>6</sub> Gases Molecules MXene Ag/Au modification adsorption gas-sensing properties DFT |
| title | The Gas-Sensing Properties of Ag-/Au-Modified Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (T=O, F, OH) Monolayers for HCHO and C<sub>6</sub>H<sub>6</sub> Gases |
| title_full | The Gas-Sensing Properties of Ag-/Au-Modified Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (T=O, F, OH) Monolayers for HCHO and C<sub>6</sub>H<sub>6</sub> Gases |
| title_fullStr | The Gas-Sensing Properties of Ag-/Au-Modified Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (T=O, F, OH) Monolayers for HCHO and C<sub>6</sub>H<sub>6</sub> Gases |
| title_full_unstemmed | The Gas-Sensing Properties of Ag-/Au-Modified Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (T=O, F, OH) Monolayers for HCHO and C<sub>6</sub>H<sub>6</sub> Gases |
| title_short | The Gas-Sensing Properties of Ag-/Au-Modified Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (T=O, F, OH) Monolayers for HCHO and C<sub>6</sub>H<sub>6</sub> Gases |
| title_sort | gas sensing properties of ag au modified ti sub 3 sub c sub 2 sub t sub x sub t o f oh monolayers for hcho and c sub 6 sub h sub 6 sub gases |
| topic | MXene Ag/Au modification adsorption gas-sensing properties DFT |
| url | https://www.mdpi.com/1420-3049/30/2/219 |
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