| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394575 | Computational and Theoretical Chemistry | 2012 | 11 Pages |
Abstract
⺠The adsorption of CH4 on coal model surface was studied by the DFT-D3 method. ⺠The BLYP-D3/aug-cc-pVTZ method was selected after compared with CCSD(T)/CBS method. ⺠We find the up mode of methane of the investigated complexes is preferred one. ⺠The CH4-coronene complex can describe the interaction model in coal-methane system. ⺠Eint difference between the BLYP-D3 and experimental results is within 0.10 kcal/mol.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Nian-Xiang Qiu, Ying Xue, Yong Guo, Wen-Jing Sun, Wei Chu,