Manipulation of the CO2 capture capability of graphdiyne using transition metal decoration and charge injection: A DFT-D2 study

Due to the importance of removing pollutant gases from the environment, we are looking to introduce a new platform that has high performance. Here, we investigate the ability of the pristine and 3d transition metal (TM) decorated graphdiyne (GDY) surface for CO2 capturing with and without charge injection using DFT-D2 method. The results show that in the most stable configurations, TM is adsorbed in A2 site of the GDY for Ti to Cu metals, while Sc is placed in A3 site. Also, the highest binding energy is related to the Sc atom (-4.942 eV). The adsorption energies (Eads) of CO2 onto TMs-decorated GDY in the most stable configurations show that the highest adsorption energies are related to Sc to Cr-GDY (-0.650, -0.799, -1.404, and -0.581 eV, respectively), with improving about 3 to 7 times compared to the pristine GDY. Injection of the negative charge on the Sc-GDY structure shows that Eads of CO2 increases up to three times. Moreover, CO2 adsorption/ desorption can be controlled through the charge on-off switching process. Also, the CO2 capture capacity on the pristine GDY (PGDY) is 37.9 wt%, and it can increase to 70.2 wt% on the -3e charged Sc-GDY structure.