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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 PublicationMaterials Today Nano
ISSN2588-8420
Volume25Pages: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.

KeywordG-c3n4 Ionic Kinetics Proton Transport Sieving
DOI10.1016/j.mtnano.2023.100437
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaScience & Technology - Other Topics ; Materials Science
WOS SubjectNanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:001128799300001
PublisherELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS
Scopus ID2-s2.0-85178662970
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Citation statistics
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorCai, Yongqing
AffiliationInstitute of Applied Physics and Materials Engineering, University of Macau, Taipa, Macau, China
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationINSTITUTE 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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