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Status | 已發表Published |
Nanopore rigidity as an atomic descriptor of ion-transfer kinetics in sieving membranes: Insights from two-dimensional g-C3N4 | |
Guan, Qiye; Cai, Yongqing![]() ![]() | |
2024-03-01 | |
Source Publication | Materials Today Nano
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ISSN | 2588-8420 |
Volume | 25Pages:100437 |
Abstract | Kinetics of ions play a crucial role in the performance of materials for a wide range of applications, including solid electrolytes, fuel cells, and sieving membranes. However, establishing a quantitative correlation between microscopic characteristics of a material and kinetics of conducting species inside remains a major challenge. Combining first-principles and metadynamics methods, we investigate sieving behavior of two-dimensional graphitic carbon nitride (g-CN) for various species (H, Na, K, and Cl). We reveal that mechanism of proton conduction changes with a pore size of carbon-nitrogen ring in g-CN: varying from a pure H transportation when crossing narrow pores into a dual pathways (via both H and hydronium ions HO) when transmitting across wide pores. We introduce a novel local descriptor, nanopore rigidity (C), to quantify the rigidity of a material and relate the dynamics of sieving species to mechanics of the pore. The kinetic barrier of an arbitrary intercalating ion (ΔG) can then be obtained via ΔG=Cδρ+B with B being a residual barrier of the pore and δρ being the local strain of the pore induced by the conducting ion. The descriptor as a microscopic metric can be extended to other porous materials, allowing a screening for electrochemical energy transition materials. |
Keyword | G-c3n4 Ionic Kinetics Proton Transport Sieving |
DOI | 10.1016/j.mtnano.2023.100437 |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Science & Technology - Other Topics ; Materials Science |
WOS Subject | Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
WOS ID | WOS:001128799300001 |
Publisher | ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS |
Scopus ID | 2-s2.0-85178662970 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author | Cai, Yongqing |
Affiliation | Institute of Applied Physics and Materials Engineering, University of Macau, Taipa, Macau, China |
First Author Affilication | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author Affilication | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Recommended Citation GB/T 7714 | Guan, Qiye,Cai, Yongqing. Nanopore rigidity as an atomic descriptor of ion-transfer kinetics in sieving membranes: Insights from two-dimensional g-C3N4[J]. Materials Today Nano, 2024, 25, 100437. |
APA | Guan, Qiye., & Cai, Yongqing (2024). Nanopore rigidity as an atomic descriptor of ion-transfer kinetics in sieving membranes: Insights from two-dimensional g-C3N4. Materials Today Nano, 25, 100437. |
MLA | Guan, Qiye,et al."Nanopore rigidity as an atomic descriptor of ion-transfer kinetics in sieving membranes: Insights from two-dimensional g-C3N4".Materials Today Nano 25(2024):100437. |
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