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

IMECH-IR > 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 1; Tao, Xiaoma 1; Ouyang, Yifang 1; Peng Q(彭庆)2,3,4
通讯作者	Ouyang, Yifang([email protected]) ; Peng, Qing([email protected])
发表期刊	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
	2024-01-02
卷号	50 页码:738-748
ISSN	0360-3199
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.
关键词	Irida-graphene Hydrogen storage Titanium decoration First-principles calculation
DOI	10.1016/j.ijhydene.2023.08.115
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:001138835600001
关键词[WOS]	TOTAL-ENERGY CALCULATIONS ; DOPED GRAPHENE ; CARBON ; ADSORPTION ; DESORPTION ; FULLERENE ; EFFICIENT ; METALS ; ALKALI ; H-2
WOS研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
WOS类目	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
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]
项目资助者	National Natural Science Foundation of China ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences ; Guangxi Natural Science Foundation
论文分区	二类/Q1
力学所作者排名	1
RpAuthor	Ouyang, Yifang ; Peng, Qing
引用统计	被引频次：11[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/93998
专题	非线性力学国家重点实验室
作者单位	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
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.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.