Adsorption of CuSO<sub>4</sub> on Anatase TiO<sub>2</sub> (101) Surface: A DFT Study
The rapid growth of industrial activities has increased environmental pollution, and solar-driven heterogeneous photocatalysis using TiO<sub>2</sub> has emerged as a promising solution. However, its wide band gap limits its efficiency, prompting research into various optimization strateg...
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MDPI AG
2025-04-01
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| Series: | Inorganics |
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| Online Access: | https://www.mdpi.com/2304-6740/13/4/114 |
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| author | Frank Maldonado Darwin Castillo Silvio Aguilar Javier Carrión Aramis Sánchez |
| author_facet | Frank Maldonado Darwin Castillo Silvio Aguilar Javier Carrión Aramis Sánchez |
| author_sort | Frank Maldonado |
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| description | The rapid growth of industrial activities has increased environmental pollution, and solar-driven heterogeneous photocatalysis using TiO<sub>2</sub> has emerged as a promising solution. However, its wide band gap limits its efficiency, prompting research into various optimization strategies. One of these approaches is surface functionalization. Thus, this study investigates the adsorption of CuSO<sub>4</sub> on the anatase TiO<sub>2</sub> (101) surface using density functional theory calculations. The adsorption process induced a magnetic moment of 0.97 µ<sub>B</sub> and a slight reduction in overall bandwidth. A preferential adsorption geometry pattern with an energy of −4.31 eV was identified. Charge transfer analysis revealed a net transfer from the TiO<sub>2</sub> surface to the CuSO<sub>4</sub> molecule, with increased net atomic charges for atoms involved in new chemical bond formation, indicating a chemisorption process. These electronic structure modifications are expected to influence the electronic and catalytic properties of the material. The findings provide insights into the CuSO<sub>4</sub> adsorption mechanism on an anatase TiO<sub>2</sub> (101) surface and its impact on the properties of the material, contributing to a deeper understanding of this system. |
| format | Article |
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| language | English |
| publishDate | 2025-04-01 |
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| series | Inorganics |
| spelling | doaj-art-1012a40b44dc4455b05fccf663e4731d2025-08-20T02:28:36ZengMDPI AGInorganics2304-67402025-04-0113411410.3390/inorganics13040114Adsorption of CuSO<sub>4</sub> on Anatase TiO<sub>2</sub> (101) Surface: A DFT StudyFrank Maldonado0Darwin Castillo1Silvio Aguilar2Javier Carrión3Aramis Sánchez4Departamento de Ciencias de la Educación, Universidad Técnica Particular de Loja, Loja EC-110160, EcuadorDepartamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad Técnica Particular de Loja, Loja EC-110160, EcuadorDGIMA Group, Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad Técnica Particular de Loja, Loja EC-110160, EcuadorDepartamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad Técnica Particular de Loja, Loja EC-110160, EcuadorDepartamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad Técnica Particular de Loja, Loja EC-110160, EcuadorThe rapid growth of industrial activities has increased environmental pollution, and solar-driven heterogeneous photocatalysis using TiO<sub>2</sub> has emerged as a promising solution. However, its wide band gap limits its efficiency, prompting research into various optimization strategies. One of these approaches is surface functionalization. Thus, this study investigates the adsorption of CuSO<sub>4</sub> on the anatase TiO<sub>2</sub> (101) surface using density functional theory calculations. The adsorption process induced a magnetic moment of 0.97 µ<sub>B</sub> and a slight reduction in overall bandwidth. A preferential adsorption geometry pattern with an energy of −4.31 eV was identified. Charge transfer analysis revealed a net transfer from the TiO<sub>2</sub> surface to the CuSO<sub>4</sub> molecule, with increased net atomic charges for atoms involved in new chemical bond formation, indicating a chemisorption process. These electronic structure modifications are expected to influence the electronic and catalytic properties of the material. The findings provide insights into the CuSO<sub>4</sub> adsorption mechanism on an anatase TiO<sub>2</sub> (101) surface and its impact on the properties of the material, contributing to a deeper understanding of this system.https://www.mdpi.com/2304-6740/13/4/114TiO<sub>2</sub> (101)CuSO<sub>4</sub>DFT + <i>U</i>vdWchemisorptionsurface |
| spellingShingle | Frank Maldonado Darwin Castillo Silvio Aguilar Javier Carrión Aramis Sánchez Adsorption of CuSO<sub>4</sub> on Anatase TiO<sub>2</sub> (101) Surface: A DFT Study Inorganics TiO<sub>2</sub> (101) CuSO<sub>4</sub> DFT + <i>U</i> vdW chemisorption surface |
| title | Adsorption of CuSO<sub>4</sub> on Anatase TiO<sub>2</sub> (101) Surface: A DFT Study |
| title_full | Adsorption of CuSO<sub>4</sub> on Anatase TiO<sub>2</sub> (101) Surface: A DFT Study |
| title_fullStr | Adsorption of CuSO<sub>4</sub> on Anatase TiO<sub>2</sub> (101) Surface: A DFT Study |
| title_full_unstemmed | Adsorption of CuSO<sub>4</sub> on Anatase TiO<sub>2</sub> (101) Surface: A DFT Study |
| title_short | Adsorption of CuSO<sub>4</sub> on Anatase TiO<sub>2</sub> (101) Surface: A DFT Study |
| title_sort | adsorption of cuso sub 4 sub on anatase tio sub 2 sub 101 surface a dft study |
| topic | TiO<sub>2</sub> (101) CuSO<sub>4</sub> DFT + <i>U</i> vdW chemisorption surface |
| url | https://www.mdpi.com/2304-6740/13/4/114 |
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