DFT study on the interaction of HCHO molecule with S-doped TiO2 (001) surface without and with water and oxygen molecules
The interactions of formaldehyde (HCHO) molecule with S-doped anatase TiO2 (001) surface without and with water and oxygen were studied by density functional theory (DFT). The adsorption energy of HCHO adsorption on S-doped TiO2 surface with water and oxygen (−709.62 kJ/mol) is much larger than that...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2019-12-01
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| Series: | Journal of Materiomics |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352847819301005 |