Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations
文献类型:期刊论文
作者 | Tan, Yongkang4; Tao, Xiaoma4; Ouyang, Yifang4; Peng Q(彭庆)1,2,3 |
刊名 | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY |
出版日期 | 2024-01-02 |
卷号 | 50页码:738-748 |
ISSN号 | 0360-3199 |
关键词 | Irida-graphene Hydrogen storage Titanium decoration First-principles calculation |
DOI | 10.1016/j.ijhydene.2023.08.115 |
通讯作者 | Ouyang, Yifang(ouyangyf@gxu.edu.cn) ; Peng, Qing(pengqing@imech.ac.cn) |
英文摘要 | Solid-state hydrogen storage is crucial for the widespread applications of hydrogen energy. It is a grand challenge to find appropriate materials that provide high hydrogen density and ambient temperature stability. Herein, we investigated the potential of Ti-decorated Irida-Graphene, a promising effective hydrogen storage system, as a novel hydrogen storage material using first-principles calculation. Irida-Graphene is a two-dimensional isomer of carbon consisting of tri-, hexa-, and octagon rings of carbon. Ti atoms are tightly bounded to the hexagonal rings. Binding energy analysis reveals that a single Ti atom in the primitive unit-cell of Ti-decorated Irida-Graphene is capable to bind up with 5H2 molecules and the average adsorption energy was-0.41 eV/H2. It indicates the gravimetric density of 7.7 wt%. The stability is attributed to Kubas-type interactions and ensured by a 5.0 eV diffusion energy barrier that prevents the Ti-Ti clustering. Further, ab initio molecular dynamics simulations results illustrate that the system remains stable at 600 K, higher than the desorption temperature of 524 K, implying the stability of the system during hydrogen recharge and discharge. The exceptional hydrogen storage performance suggests that Ti-decorated IridaGraphene is an outstanding candidate for hydrogen storage materials.(c) 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. |
分类号 | 二类/Q1 |
WOS关键词 | TOTAL-ENERGY CALCULATIONS ; DOPED GRAPHENE ; CARBON ; ADSORPTION ; DESORPTION ; FULLERENE ; EFFICIENT ; METALS ; ALKALI ; H-2 |
资助项目 | National Natural Science Foundation of China[12272378] ; National Natural Science Foundation of China[51961007] ; National Natural Science Foundation of China[E1Z1011001] ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences[11964003] ; Guangxi Natural Science Foundation[2019GXNSFAA185058] ; Guangxi Natural Science Foundation[2018GXNSFAA281254] |
WOS研究方向 | Chemistry ; Electrochemistry ; Energy & Fuels |
语种 | 英语 |
WOS记录号 | WOS:001138835600001 |
资助机构 | National Natural Science Foundation of China ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences ; Guangxi Natural Science Foundation |
其他责任者 | Ouyang, Yifang ; Peng, Qing |
源URL | [http://dspace.imech.ac.cn/handle/311007/93997] |
专题 | 力学研究所_非线性力学国家重点实验室 |
作者单位 | 1.Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China 2.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China; 3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 4.Guangxi Univ, Sch Phys Sci & Technol, State Key Lab Featured Met Mat & Life cycle Safety, Nanning 530004, Peoples R China; |
推荐引用方式 GB/T 7714 | Tan, Yongkang,Tao, Xiaoma,Ouyang, Yifang,et al. Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2024,50:738-748. |
APA | Tan, Yongkang,Tao, Xiaoma,Ouyang, Yifang,&彭庆.(2024).Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,50,738-748. |
MLA | Tan, Yongkang,et al."Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 50(2024):738-748. |
入库方式: OAI收割
来源:力学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。