DFT-Based Study for the Enhancement of CO2 Adsorption on Metal-Doped Nitrogen-Enriched Polytriazines

Hieu Minh Ngo; Umapada Pal; Young Soo Kang; Kang Min Ok

doi:10.1021/acsomega.3c00395

DFT-Based Study for the Enhancement of CO₂ Adsorption on Metal-Doped Nitrogen-Enriched Polytriazines

ACS Omega. 2023 Feb 21;8(9):8876-8884. doi: 10.1021/acsomega.3c00395. eCollection 2023 Mar 7.

Authors

Hieu Minh Ngo¹, Umapada Pal², Young Soo Kang³, Kang Min Ok¹

Affiliations

¹ Department of Chemistry, Sogang University, 35 Baekbeom-ro, Mapo-gu, Seoul 04107, Republic of Korea.
² Institute of Physics, Autonomous University of Puebla, P.O. Box. J-48, Puebla, Pue 72570 Mexico.
³ Department of Environmental and Climate Technology, Korea Institute of Energy Technology, Naju-si, Jeollanam do 58217, Republic of Korea.

Abstract

Nitrogen-enriched polytriazine (NPT), a carbon nitride-based material, has received much attention for CO₂ storage applications. However, to enhance the CO₂ uptake capacity more efficiently, it is necessary to understand the interaction mechanism between CO₂ molecules and NPT through appropriate modification of the structures. Here, we introduce a method to enhance the CO₂ adsorption capacity of NPT by incorporating metal atoms such as Sn, Co, and Ni into the polytriazine network. DFT calculations were used to investigate the CO₂ adsorption mechanism of the polytriazine frameworks by tracking the interactions between CO₂ and the various interaction sites of NPT. By optimizing the geometry of the pure and metal-containing NPT frameworks, we calculated the binding energy of metal atoms in the NPT framework, the adsorption energy of CO₂ molecules, and the charge transfer between CO₂ molecules and the corresponding adsorption systems. In this work, we demonstrate that the CO₂ adsorption capacity of NPT can be greatly enhanced by doping transition-metal atoms into the cavities of NPT.