Program

P.38 -- Poster, NCTP-42

Date: Tuesday, 1 August 2017

Time: 16h00 - 17h30

Adsorption of CO₂ in metal organic framework of MIL-88a by computational methods

Pham Xuan Huong (1), Nguyen Thi Xuan Huynh (1,2), Do Ngoc Son (1,*)

(1) University of Technology, VNU-HCM, Ho Chi Minh City, Vietnam (2) Quy Nhon University, Quy Nhon City, Binh Dinh Province, Vietnam *Email: dnson@hcmut.edu.vn

Carbon dioxide (CO2) is a main gas causing the greenhouse effect and global warming. Therefore, the minimization of CO2 emissions is an important task. Many studies of CO2 capture by using metal organic frameworks have been performed. MIL-88A has a high flexibility and stability. However, there are no available works for the study of the CO2 capture in MIL-88A. In this work, density functional theory and grand canonical Monte Carlo simulations were applied to elucidate the CO2 adsorption in MIL-88A and assess the CO2 capture ability of MIL88A. Our results are quite remarkable and can be used as a reference for experiments. Acknowledgement. This research was funded by Ho Chi Minh City University of Technology under grant number SVCQ-2016-KHUD-31.

Presenter: Son Do