Theoretical investigation of mixed-metal metal-organic frameworks as H2 adsorbents: insights from GCMC and DFT simulations

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL

Molecular Simulation Pub Date : 2024-08-30 DOI:10.1080/08927022.2024.2395569

Tuǧçe Gökdemir, Yeliz Gurdal

引用次数: 0

Abstract

Molecular hydrogen (H2) is a renewable energy carrier, however, its practical applications are limited due to the challenges of developing safe and efficient H2 storage devices. Metal Organic Frame...

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混合金属金属有机框架作为 H2 吸附剂的理论研究：GCMC 和 DFT 模拟的启示

分子氢（H2）是一种可再生能源载体，然而，由于开发安全高效的氢储存装置面临挑战，其实际应用受到了限制。金属有机框架是一种新型的氢气储存装置。

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

Molecular Simulation 化学-物理：原子、分子和化学物理

CiteScore

3.80

自引率

9.50%

发文量

128

审稿时长

3.1 months

期刊介绍： Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation. Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.