| Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations | |
| Tan, Yongkang1; Tao, Xiaoma1; Ouyang, Yifang1; Peng Q(彭庆)2,3,4 | |
| Corresponding Author | Ouyang, Yifang([email protected]) ; Peng, Qing([email protected]) |
| Source Publication | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| 2024-01-02 | |
| Volume | 50Pages:738-748 |
| ISSN | 0360-3199 |
| Abstract | 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. |
| Keyword | Irida-graphene Hydrogen storage Titanium decoration First-principles calculation |
| DOI | 10.1016/j.ijhydene.2023.08.115 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001138835600001 |
| WOS Keyword | TOTAL-ENERGY CALCULATIONS ; DOPED GRAPHENE ; CARBON ; ADSORPTION ; DESORPTION ; FULLERENE ; EFFICIENT ; METALS ; ALKALI ; H-2 |
| WOS Research Area | Chemistry ; Electrochemistry ; Energy & Fuels |
| WOS Subject | Chemistry, Physical ; Electrochemistry ; Energy & Fuels |
| Funding Project | 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] |
| Funding Organization | National Natural Science Foundation of China ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences ; Guangxi Natural Science Foundation |
| Classification | 二类/Q1 |
| Ranking | 1 |
| Contributor | Ouyang, Yifang ; Peng, Qing |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/93998 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 1.Guangxi Univ, Sch Phys Sci & Technol, State Key Lab Featured Met Mat & Life cycle Safety, Nanning 530004, Peoples R China; 2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 3.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China; 4.Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China |
| Recommended Citation 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.Rp_Au:Ouyang, Yifang, Peng, Qing |
| 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. |
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