ENERGIES AND VIBRATIONAL MODES OF SPECIES FORMED BYDEHYDROGENATION OF CH4IN PRESENCE OF O2OVER Cr2O3(0001)
In this work we perform a theoretical study of dehydrogenation process of CH4on O2– in both molecular and dis-sociative states - previously adsorbed on Cr2O3(0001). Calculations are based on Density Functional Theory (DFT). The results show the methanol formation form the adsorption of CH4on O2 in d...
| Main Authors: | , , |
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| Format: | Article |
| Language: | Spanish |
| Published: |
CEILAP-UNIDEF-CONICET-CITEDEF
2021-10-01
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| Series: | Anales (Asociación Física Argentina) |
| Subjects: | |
| Online Access: | https://anales.fisica.org.ar/index.php/analesafa/article/view/2296/2720 |