Potassium decoration on graphenyldiene monolayer for advanced reversible hydrogen storage

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-09-26 DOI:10.1016/j.comptc.2025.115504

José A.S. Laranjeira , Nicolas F. Martins , Kleuton A.L. Lima , Bill. D. Aparicio-Huacarpuma , Luiz A. Ribeiro Junior , Xihao Chen , Douglas S. Galvao , Julio R. Sambrano

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Abstract

Potassium-decorated graphenyldiene (K@GPD) is investigated as a promising two-dimensional material for reversible hydrogen storage using first-principles density functional theory calculations. Potassium atoms bind strongly to the GPD monolayer, and ab initio molecular dynamics (AIMD) simulations confirm the thermal stability of the functionalized system at 300 K. Hydrogen adsorption energies range from -0.11 to -0.14 eV per H

_{2}

, denoting reversible storage. At full coverage (18 H

_{2}

molecules), the system reaches a storage capacity of 8.82 wt%, exceeding the U.S. DOE target. AIMD simulations reveal spontaneous H

_{2}

desorption at ambient temperature, demonstrating excellent reversibility.

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石墨烯单层膜上的钾修饰用于先进的可逆储氢

利用第一性原理密度泛函理论计算，研究了钾修饰石墨烯（K@GPD）作为一种有前途的可逆储氢二维材料。钾原子与GPD单层结合强烈，从头算分子动力学（AIMD）模拟证实了功能化体系在300 K下的热稳定性。氢的吸附能在-0.11 ~ -0.14 eV / H2之间，为可逆存储。在完全覆盖（18个H2分子）的情况下，该系统的存储容量达到8.82 wt%，超过了美国能源部的目标。AIMD模拟显示H2在室温下自发解吸，表现出良好的可逆性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.