Accurate descriptions of molecule-surface interactions for understanding CO2 capture by MgO-based sorbents in wet conditions
MgO shows promise as a CO2 sorbent material for the intermediate temperature range. Here, a hybrid computation scheme, xDH:GGA that combines the XYG3-type of doubly hybrid (xDH) and the generalized gradient approximation (GGA) functionals, is applied. It aims to provide an accurate description of mo...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-12-01
|
| Series: | Carbon Capture Science & Technology |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2772656823000520 |