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金基底对石墨烯单层与离子液体之间界面的影响。

Effect of Gold Substrate on the Interface between Graphene Monolayer and an Ionic Liquid.

作者信息

Gaudy Nicolas, Salanne Mathieu, Merlet Céline

机构信息

CIRIMAT, Université de Toulouse, CNRS, Université Toulouse 3 - Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex 9, France.

Réseau sur le Stockage Électrochimique de l'Énergie (RS2E), Fédération de Recherche CNRS 3459, HUB de l'Énergie, Rue Baudelocque, 80039 Amiens, France.

出版信息

ACS Nanosci Au. 2025 Feb 7;5(2):84-92. doi: 10.1021/acsnanoscienceau.4c00070. eCollection 2025 Apr 16.

Abstract

The unique properties of graphene make it an ideal material for electrochemical studies, particularly of the electrochemical double-layer. However, experimental studies generally require depositing graphene on substrates like gold, that may affect the electronic structure of the electrode and thus the ions adsorption properties. This study explores the impact of gold substrates on graphene electrochemical behavior using molecular dynamics. Two systems were compared: graphene on gold (Gr@Au) and standalone graphene (Gr), with ionic liquid ([EMIM][TFSI]) as the electrolyte. The model accounts for the different metallic behavior of graphene and gold under the various applied potentials. Despite a similar electrolyte structure, the interfacial capacitance is affected, which can be attributed to different charge distributions within the electrode. The variations of the van der Waals and Coulomb energies also show some differences in the presence of gold, in particular for low potentials.

摘要

石墨烯的独特性质使其成为电化学研究的理想材料,尤其是在电化学双层研究方面。然而,实验研究通常需要将石墨烯沉积在诸如金等基底上,这可能会影响电极的电子结构,进而影响离子吸附特性。本研究利用分子动力学探索金基底对石墨烯电化学行为的影响。比较了两个体系:金上的石墨烯(Gr@Au)和独立的石墨烯(Gr),以离子液体([EMIM][TFSI])作为电解质。该模型考虑了在各种外加电位下石墨烯和金的不同金属行为。尽管电解质结构相似,但界面电容受到影响,这可归因于电极内不同的电荷分布。范德华能和库仑能的变化也显示出金存在时的一些差异,特别是在低电位时。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0411/12006856/fa01ea966496/ng4c00070_0001.jpg

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