| CO2 capture in pristine and Sr-decorated graphyne: A DFT-D3 study |
| Paper ID : 1064-ICNS |
| Authors: |
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Mohammad Hossein Darvishnejad1, Adel Reisi-Vanani *2 1Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran 2Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran Institute of Nano Science and Nano Technology, University of Kashan, Kashan, Iran |
| Abstract: |
| Developing advanced two-dimensional (2D) carbon allotropes and new technologies for efficient CO2 capture can exceptionally reduce its impact on global climate change. In this work, the CO2 capture on Strontium (Sr) decorated graphyne (GY) and the influence of adatom on structural and electronic properties of GY are investigated, applying first principles plane wave calculations with Van der Waals corrections. Different sites for Sr adsorption in GY were investigated, results show that the best site for Sr-decoration on the GY is the center of the 12-membered ring with the adsorption energy equal to -3.034 eV. Also, this site is the best site for CO2 capture onto pristine and Sr-decorated GY with average adsorption energy (Eads) of -0.252 and -0.425 eV, respectively. Adding of number of CO2 molecule on Sr-decorated GY shows that Sr atom can capture seven CO2 molecules at one side of the GY with the average adsorption energy of -0.478 eV/CO2. This study shows that Sr-decorated GY can be used as a hopefuling candidate for the CO2 capture applications in the future. |
| Keywords: |
| Graphyne; 2-D carbon structure; Decoration; CO2 capture; DFT-D3. |
| Status : Abstract Accepted (Poster Presentation) |