Study on hydrogen storage properties of Ca atom modified γ-graphyne

IF 7.8 2区环境科学与生态学 Q1 ENGINEERING, CHEMICAL

Process Safety and Environmental Protection Pub Date : 2025-09-27 DOI:10.1016/j.psep.2025.107087

Jun-wei Liu , Jia-cheng Li , Cai-he Fan , Ling Ou , Ying-zhe Zhang

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引用次数: 0

Abstract

Hydrogen has emerged as an ideal energy source for addressing energy shortages and environmental pollution, owing to its abundant reserves, non - toxicity, and pollution - free nature. While hydrogen production is relatively straightforward, its storage remains a significant challenge. Thus, safe and efficient hydrogen storage is of utmost importance. Compared with other hydrogen storage methods, graphyne is a highly promising and safe hydrogen storage material. In this study, first - principles calculations based on density functional theory were employed to investigate the hydrogen storage performance of Ca - atom - modified graphyne and determine the optimal adsorption site of Ca atoms on graphyne through metal modification. The objective was to maximize the hydrogen storage capacity of Ca - modified graphyne. The key findings are as follows: The optimal adsorption site for a single Ca atom on graphyne is the T₁ site. For two Ca atoms, the most favorable adsorption mode is at two T₁ sites on the same side of graphyne. The 4Ca - GY system can stably adsorb up to 20 hydrogen molecules. The average adsorption energy of each hydrogen molecule is −0.133 eV, and the hydrogen storage mass ratio reaches 8.20 wt%, which far exceeds the 6.5 wt% specified by the DOE. Therefore, it can be regarded as an ideal hydrogen storage material.

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Ca原子修饰γ-石墨炔的储氢性能研究

氢因其储量丰富、无毒、无污染的特性，已成为解决能源短缺和环境污染的理想能源。虽然氢气的生产相对简单，但它的储存仍然是一个重大挑战。因此，安全高效的储氢是至关重要的。与其他储氢方法相比，石墨炔是一种非常有前途和安全的储氢材料。本研究采用基于密度泛函理论的第一性原理计算方法研究了Ca原子修饰石墨炔的储氢性能，确定了金属修饰后Ca原子在石墨炔上的最佳吸附位置。目的是最大限度地提高钙修饰石墨炔的储氢能力。主要发现如下：单个Ca原子在石墨炔上的最佳吸附位点为T1位点；对于两个Ca原子，最有利的吸附模式是在石墨炔同侧的两个T1位点上。4Ca - GY体系可以稳定吸附多达20个氢分子。每个氢分子的平均吸附能为−0.133 eV，储氢质量比达到8.20 wt%，远远超过DOE规定的6.5 wt%。因此，它可以看作是一种理想的储氢材料。

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

Process Safety and Environmental Protection 环境科学-工程：化工

CiteScore

11.40

自引率

15.40%

发文量

929

审稿时长

8.0 months

期刊介绍： The Process Safety and Environmental Protection (PSEP) journal is a leading international publication that focuses on the publication of high-quality, original research papers in the field of engineering, specifically those related to the safety of industrial processes and environmental protection. The journal encourages submissions that present new developments in safety and environmental aspects, particularly those that show how research findings can be applied in process engineering design and practice. PSEP is particularly interested in research that brings fresh perspectives to established engineering principles, identifies unsolved problems, or suggests directions for future research. The journal also values contributions that push the boundaries of traditional engineering and welcomes multidisciplinary papers. PSEP's articles are abstracted and indexed by a range of databases and services, which helps to ensure that the journal's research is accessible and recognized in the academic and professional communities. These databases include ANTE, Chemical Abstracts, Chemical Hazards in Industry, Current Contents, Elsevier Engineering Information database, Pascal Francis, Web of Science, Scopus, Engineering Information Database EnCompass LIT (Elsevier), and INSPEC. This wide coverage facilitates the dissemination of the journal's content to a global audience interested in process safety and environmental engineering.