The effect of vacancy defects on the adsorption of methane on calcite 104 surface
Density functional theory calculations are used to study the effect of vacancy defects (ionic Ca and charge neutral CO3) on the adsorption properties of CH4 molecule on different calcite surfaces. Both types of vacancy defect results in strong adsorption of the gas molecules as compared to defect-fr...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2021-09-01
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| Series: | Journal of Materials Research and Technology |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785421009194 |