Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations

doi:10.1016/j.ijhydene.2023.08.115

CORC > 力学研究所 > 中国科学院力学研究所 > 非线性力学国家重点实验室

	Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations
	Tan, Yongkang 4; Tao, Xiaoma 4; Ouyang, Yifang 4; Peng Q(彭庆)1,2,3
刊名	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
	2024-01-02
卷号	50 页码:738-748
关键词	Irida-graphene Hydrogen storage Titanium decoration First-principles calculation
ISSN号	0360-3199
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
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关键词	TOTAL-ENERGY CALCULATIONS ; DOPED GRAPHENE ; CARBON ; ADSORPTION ; DESORPTION ; FULLERENE ; EFFICIENT ; METALS ; ALKALI ; H-2
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
内容类型	期刊论文
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.