Influence of external electric field regulating hydrogen adsorption on graphene quantum dots, graphene quantum dots with defects, and metal-ion-doped graphene quantum dots

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI:10.1016/j.comptc.2024.115050

Thanawit Kuamit , Fadjar Mulya , Sirilak Kongkaew , Vudhichai Parasuk

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Abstract

Hydrogen storage is crucial for efficient hydrogen energy utilization, but current materials often require extreme conditions, such as low temperatures (<20.15 K) or high pressures (350–700 atm), and an ideal adsorption energy between −0.2 and −0.6 eV. This study employs density functional theory (DFT) to explore hydrogen adsorption on graphene quantum dots (GQDs), including pristine GQDs, nitrogen-substituted divacancy defect GQDs (4N-GQDs), and metal-ion-doped 4N-GQDs (M-4N-GQDs, M = Ti²⁺, Fe²⁺, Cu²⁺, Zn²⁺). Pristine and 4N-GQDs show comparable adsorption energies (−0.02 eV), while M-4N-GQDs exhibit stronger adsorption, ranging from −0.221 to −0.025 eV. Ti²⁺-4N-GQD achieves an optimal adsorption energy of −0.221 eV, making it highly suitable for hydrogen storage. The metal center’s charge transfer upon hydrogen adsorption influences binding strength. An external electric field (EEF) further reduces adsorption energy, promoting H₂ desorption. These results highlight Ti²⁺-4N-GQD’s potential for regulating H₂ adsorption and desorption in hydrogen storage applications.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.