A quantum mechanically derived force field to predict CO2Adsorption on calcite {10.4} in an aqueous environment
© 2017 American Chemical Society. Density functional theory (DFT) with semiempirical dispersion corrections (DFT-D2) has been used to calculate the binding energy of a CO 2 molecule on the calcite {10.4} surface for different positions and orientations. This generated potential energy landscape was...
| Main Authors: | , , , , , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2017
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| Online Access: | http://purl.org/au-research/grants/arc/DP160100677 http://hdl.handle.net/20.500.11937/58390 |