Hydrogen adsorption on Li-decorated BN analogs of γ-graphyne: A DFT study

被引：34

作者：

Liu, Pingping ^{[1
]}

Zhang, Hong ^{[1
,2
]}

Cheng, Xinlu ^{[3
]}

Tang, Yongjian ^{[4
]}

机构：

[1] Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610065, Peoples R China

[2] Sichuan Univ, Key Lab High Energy Dens Phys & Technol, Minist Educ, Chengdu 610064, Peoples R China

[3] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

[4] China Acad Engn Phys, Res Ctr Laser Fus, Sci & Technol Plasma Phys Lab, Mianyang 621900, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2016年 / 125卷

基金：

中国国家自然科学基金;

关键词：

DFT calculation; Adsorption energy; Hydrogen binding mechanisms; Charge transfer; Polarization; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURES; CARBON NANOTUBES; STORAGE; BORON; GRAPHDIYNE; CAPACITY; ENERGY; PRISTINE; NITROGEN;

D O I：

10.1016/j.commatsci.2016.07.042

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Li-decorated BN analogs of gamma-graphyne have a potential for high density hydrogen storage. We investigate the structural stabilities of Li decorated double-sided BN analogs of gamma-graphyne (2Li/BN-yne and 2Li/BNC-yne) and the hydrogen storage capacities based on density-functional theory (DFT) including van der Waals interactions. The two materials both are able to absorb six hydrogen molecules with a maximum hydrogen gravimetric density of 6.865 and 8.797 wt%, respectively. And the average binding energies are 0.335 and 0.342 eV/H-2 using the vdW-DF2 functional, respectively. The hydrogen binding mechanisms are investigated by analyzing the partial density of state (PDOS) and charge transfer of the complexes. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：28 / 35

页数：8

共 61 条

[1] Practical methods in ab initio lattice dynamics [J].

Ackland, GJ ;

Warren, MC ;

Clark, SJ .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (37) :7861-7872

[2] Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations [J].

Ataca, C. ;

Akturk, E. ;

Ciraci, S. .

PHYSICAL REVIEW B, 2009, 79 (04)

[3] STRUCTURE-PROPERTY PREDICTIONS FOR NEW PLANAR FORMS OF CARBON - LAYERED PHASES CONTAINING SP2 AND SP ATOMS [J].

BAUGHMAN, RH ;

ECKHARDT, H ;

KERTESZ, M .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (11) :6687-6699

[4] Application of numerical basis sets to hydrogen bonded systems: A density functional theory study [J].

Benedek, NA ;

Snook, IK ;

Latham, K ;

Yarovsky, I .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (14)

[5] Optimum conditions for adsorptive storage [J].

Bhatia, SK ;

Myers, AL .

LANGMUIR, 2006, 22 (04) :1688-1700

[6] Pristine and BN doped graphyne derivatives for UV light protection [J].

Bhattacharya, Barnali ;

Singh, Ngangbam Bedamani ;

Sarkar, Utpal .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2015, 115 (13) :820-829

[7] Li-decorated metal-organic framework 5:: A route to achieving a suitable hydrogen storage medium [J].

Blomqvist, A. ;

Araujo, C. Moyss ;

Srepusharawoot, P. ;

Ahuja, R. .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2007, 104 (51) :20173-20176

[8] Isoelectronic Doping of Graphdiyne with Boron and Nitrogen: Stable Configurations and Band Gap Modification [J].

Bu, Hongxia ;

Zhao, Mingwen ;

Zhang, Hongyu ;

Wang, Xiaopeng ;

Xi, Yan ;

Wang, Zhenhai .

JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 116 (15) :3934-3939

[9] Enhancement of hydrogen physisorption on graphene and carbon nanotubes by Li doping -: art. no. 204721 [J].

Cabria, I ;

López, MJ ;

Alonso, JA .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (20)

[10] Structural analogues of graphyne family: New types of boron nitride sheets with wide band gap and strong UV absorption [J].

Cao, Xinrui ;

Li, Yunsong ;

Cheng, Xuan ;

Zhang, Ying .

CHEMICAL PHYSICS LETTERS, 2011, 502 (4-6) :217-221

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