Effect of strain engineering on the highly controllable H2 purification performance of graphenylene-like boron nitride membranes: DFT calculations and MD simulations DOI
Wentao Guo, Qihua Hou,

Zhiyong Liu

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 54, P. 105112 - 105112

Published: Sept. 16, 2024

Language: Английский

Selective enhancement mechanism of CO2/N2 Separation in Pebax mixed matrix membrane doped with oriented optional magnetic two-dimensional carbon nitride DOI
Huixin Dong, Fengyuan Shi,

Huijun Yi

et al.

Journal of Membrane Science, Journal Year: 2025, Volume and Issue: unknown, P. 123740 - 123740

Published: Jan. 1, 2025

Language: Английский

Citations

2
Reversible hydrogen storage with Na-modified Irida-Graphene: A density functional theory study DOI

Zhanjiang Duan,

Shunping Shi,

Chunyu Yao

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 85, P. 1 - 11

Published: Aug. 23, 2024

Language: Английский

Citations

5
Efficient enhancement of CO2 separation and capture of the T-C3N2 membranes with modulations of strain, charge, and their synergistic effect DOI
Qihua Hou, Wentao Guo,

Zhiyong Liu

et al.

Physics of Fluids, Journal Year: 2025, Volume and Issue: 37(2)

Published: Feb. 1, 2025

The effective separation and capture of CO2 over C2H2 CH4 via T-C3N2 monolayer membranes modulated by strain, charge, their synergistic effect was realized using molecular dynamics simulations density functional theory calculations. strained exhibits high permeability 2.15 × 107 2.32 GPU at 300 K in the CO2/C2H2 CO2/CH4 separation. introduction negative charges is a promising approach for improving performance due to breaking trade-off effects, that is, not only enhanced (2.94–3.07) ×107 but also selectivity relative improved 4.40 1033 2.82 1022, higher 1016 orders magnitude compared pure T-C3N2. effects strain effectively enhance performance, effectiveness surpasses modulation slightly weaker than individual charge modulation. adsorption strength on surface can be significantly increased charges. Moreover, capture/release on/from could modulating process injection/removal uptake capacity reaches 5.26 1014 cm−2, which superior other membrane materials. demonstrated enhancement modulations suggests broad prospects applications efficient from low-carbon hydrocarbon gases carbon capture.

Language: Английский

Citations

0
Breaking the trade-off of permeability-selectivity: Strain-assisted T-C3N2 membranes for high-efficient helium separation and purification from gas mixture DOI
Qihua Hou, Wentao Guo,

Zhiyong Liu

et al.

Journal of Membrane Science, Journal Year: 2024, Volume and Issue: 708, P. 123051 - 123051

Published: July 2, 2024

Language: Английский

Citations

3
Highly-efficient hydrogen purification with the T-C3N2 membrane via strain and charge engineering as well as their synergistic effect DOI
Qihua Hou, Wentao Guo, Yongliang Yong

et al.

Separation and Purification Technology, Journal Year: 2024, Volume and Issue: 354, P. 128814 - 128814

Published: July 14, 2024

Language: Английский

Citations

2
Hydrogen Bond Network Shaping Proton Penetration Behavior across Two-Dimensional Nanoporous Materials DOI

Zilin Qiao,

Zhixuan Ying,

Xi Zhou

et al.

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 24, 2024

In this study, we investigate aqueous proton penetration behavior across four types of two-dimensional (2D) nanoporous materials with similar pore sizes using extensive ReaxFF molecular dynamics simulations. The results reveal significant differences in energy barriers among the kinds 2D materials, despite their comparable sizes. Our analysis indicates that these variations stem from hydrogen bond (HB) network formed between and environment. HB can be classified into two categories: those surface environment, edge atoms nanopores water molecules inside pores. A strong environment induces an orientational preference molecules, resulting aggregated layer high density. This high-density region traps protons, making it difficult for them to escape penetrate nanopores. On other hand, a pores impedes rotation migration further inhibiting behavior. To facilitate process, addition sufficiently large size, weak material is necessary.

Language: Английский

Citations

1
Effect of Strain Engineering on the Highly Controllable H2 Purification Performance of Graphenylene-Like Boron Nitride Membranes: Dft Calculations and Md Simulations DOI
Wentao Guo, Qihua Hou,

Zhiyong Liu

et al.

Published: Jan. 1, 2024

Language: Английский

Citations

0
Effect of strain engineering on the highly controllable H2 purification performance of graphenylene-like boron nitride membranes: DFT calculations and MD simulations DOI
Wentao Guo, Qihua Hou,

Zhiyong Liu

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 54, P. 105112 - 105112

Published: Sept. 16, 2024

Language: Английский

Citations

0