Computational Investigating on CO۲ Capturing Capacity of N-doped Graphdiyne

GDY is a ۲D carbon allotrope being considered for CO۲ capture and storage. N-doping was found to bea promising modification. DFT-D۲ was used to study the adsorbents and their CO۲ adsorption. Substituting N forCarbon with hybridization of C (SP۲-SP) produced the most stable N-doped GDY. It can capture ۱۱ CO۲ molecules,approximately ۶۸.۹۲ Wt. %.

کلیدواژه ها:

Graphdiyne (GDY) ، CO۲ capture ، DFT-D۲.