Open AccessStudy on CO2 Adsorption and Permeance of Porous Carbon and Nitrogen Membranes Co-regulated by Charge and Strain
Author(s) -
Xue Li,
Wenhao He,
Xiaonan Hou,
Li Zhao,
Ge Zhao,
Guiwu Lu,
Junqing Chen
Publication year - 2022
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2168/1/012002
Subject(s) - permeance , permeability (electromagnetism) , membrane , materials science , ultimate tensile strength , molecular dynamics , adsorption , strain (injury) , porosity , nitrogen , chemical engineering , analytical chemistry (journal) , charge density , chemical physics , chemistry , composite material , computational chemistry , chromatography , physics , organic chemistry , permeation , biochemistry , medicine , quantum mechanics , engineering
In order to capture and separate CO 2 effectively, a novel method of controlling gas permeance by charge and strain is proposed, which has the superiority of controlled dynamic. The effects of porous C 9 N 7 nanosheets on CO 2 capture and permeability under different charge quantities and strains were analysed by molecular dynamics (MD) simulations and first-principles density function (DFT) calculations. The molecular permeability of CO 2 can be as high as 5.9 × 10 7 GPU (CO 2 /CH 4 separation) through 5 e - charge regulation. In addition, CO 2 permeability increased with the increase of tensile strain, and the maximum permeability of 9% stretched C 9 N 7 membrane is 3.6 × 10 7 GPU. On this basis, the method of combining negative charge and tensile strain was adopted to study the synergic effect. Under the condition of negative charge of 1 e - and tensile strain of 3%, CO 2 permeability (CO 2 /CH 4 separation) reached 3.2 × 10 7 GPU, which was 8 times of CO 2 permeability when only 3% strain was added and 9 times of CO 2 permeability when only 1 e - was added. Additionally, under the circumstance of negative charge of 5 e - , the CO 2 obtained extra electrons -0.0666 e compared with natural C 9 N 7 membrane. These results provide theoretical guidance for the development of highly controllable materials with CO 2 capture and separation.