Hydrogen adsorption, dissociation and diffusion on two-dimensional Ti2C monolayer

被引：33

作者：

Wang, Shun ^{[1
,2
]}

Du, Yulei ^{[1
]}

Liao, Wenhe ^{[1
]}

Sun, Zhengming ^{[3
]}

机构：

[1] Nanjing Univ Sci & Technol, Sch Mech Engn, Nanjing 210094, Jiangsu, Peoples R China

[2] Henan Univ Technol, Sch Mat Sci & Engn, Zhengzhou 450001, Henan, Peoples R China

[3] Southeast Univ, Sch Mat Sci & Engn, Nanjing 211189, Jiangsu, Peoples R China

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2017年 / 42卷 / 44期

关键词：

First-principles; Hydrogen storage properties; Adsorption; Diffusion; Ti2C; MXene; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; CARBON NANOSTRUCTURES; THERMAL-STABILITY; TITANIUM CARBIDE; ROOM-TEMPERATURE; ION BATTERIES; STORAGE; MXENE; 1ST-PRINCIPLES;

D O I：

10.1016/j.ijhydene.2017.09.111

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The adsorption, dissociation and diffusion of hydrogen on two-dimensional (2D) Ti2C monolayer with and without carbon vacancies have been investigated by first-principles calculations based on density functional theory. Weak molecular physisorption was observed for the adsorption of H-2 on 2D Ti2C monolayer with end-on configuration. However, for the side-on configuration, the H-2 molecule decomposes spontaneously and then the two H atoms prefer to bond to the surface Ti atoms at the monolayer. Based on the chemical bonding analysis, the mechanism of the dissociation of H-2 has been elucidated. Moreover, the hydrogen diffusion on the Ti2C surface with and without carbon vacancies was investigated. A better hydrogen diffusion property was found for the Ti2C monolayer with carbon vacancies. The energetics for H penetration from surface to the solute site in the bulk was also studied. (C) 2017 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：27214 / 27219

页数：6

共 45 条

[1] Enhanced Hydrogen Storage in Graphene Oxide-MWCNTs Composite at Room Temperature
Aboutalebi, Seyed Hamed
Aminorroaya-Yamini, Sima
Nevirkovets, Ivan
Konstantinov, Konstantin
Liu, Hua Kun
[J]. ADVANCED ENERGY MATERIALS, 2012, 2 (12) : 1439 - 1446
[2] Re-envisioning the role of hydrogen in a sustainable energy economy
Andrews, John
Shabani, Bahman
[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2012, 37 (02) : 1184 - 1203
[3] Storage of hydrogen by physisorption on carbon and nanostructured materials
Benard, Pierre
Chahine, Richard
[J]. SCRIPTA MATERIALIA, 2007, 56 (10) : 803 - 808
[4] Structural evolution and thermal stability of deuterated titanium thin films
Checchetto, R
Gratton, LM
Miotello, A
Tomasi, A
Scardi, P
[J]. PHYSICAL REVIEW B, 1998, 58 (07): : 4130 - 4137
[5] Graphene/porous cobalt nanocomposite and its noticeable electrochemical hydrogen storage ability at room temperature
Chen, Yujin
Wang, Qingshan
Zhu, Chunling
Gao, Peng
Ouyang, Qiuyun
Wang, Tieshi
Ma, Yang
Sun, Chunwen
[J]. JOURNAL OF MATERIALS CHEMISTRY, 2012, 22 (13) : 5924 - 5927
[6] Perspective on hydrogen energy carrier and its automotive applications
Cipriani, Giovanni
Di Dio, Vincenzo
Genduso, Fabio
La Cascia, Diego
Liga, Rosario
Miceli, Rosario
Galluzzo, Giuseppe Ricco
[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2014, 39 (16) : 8482 - 8494
[7] Pillared Graphene: A New 3-D Network Nanostructure for Enhanced Hydrogen Storage
Dimitrakakis, Georgios K.
Tylianakis, Emmanuel
Froudakis, George E.
[J]. NANO LETTERS, 2008, 8 (10) : 3166 - 3170
[8] First-principles study of hydrogen storage in non-stoichiometric TiCx
Ding, Haimin
Fan, Xiaoliang
Li, Chunyan
Liu, Xiangfa
Jiang, Dong
Wang, Chunyang
[J]. JOURNAL OF ALLOYS AND COMPOUNDS, 2013, 551 : 67 - 71
[9] Hydrogen and fuel cell technologies for heating: A review
Dodds, Paul E.
Staffell, Lain
Hawkes, Adam D.
Li, Francis
Grunewald, Philipp
McDowall, Will
Ekins, Paul
[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2015, 40 (05) : 2065 - 2083
[10] Functionalization of carbon-based nanostructures with light transition-metal atoms for hydrogen storage
Durgun, E.
Ciraci, S.
Yildirim, T.
[J]. PHYSICAL REVIEW B, 2008, 77 (08)

← 1 2 3 4 5 →