Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems

被引：12

作者：

Blomqvist, Andreas ^{[1
]}

Araujo, C. Moyses ^{[1
,2
]}

Scheicher, Ralph H. ^{[1
]}

Srepusharawoot, Pornjuk ^{[1
,3
]}

Li, Wen ^{[5
]}

Chen, Ping ^{[4
,5
,6
]}

Ahuja, Rajeev ^{[1
,2
]}

机构：

[1] Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden

[2] Royal Inst Technol KTH, Dept Mat & Engn, SE-10044 Stockholm, Sweden

[3] Khon Kaen Univ, Fac Sci, Dept Phys, Khon Kaen 40002, Thailand

[4] Dalian Inst Chem Phys, Dalian 116023, Peoples R China

[5] Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore

[6] Natl Univ Singapore, Dept Chem, Singapore 117543, Singapore

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 02期

基金：

瑞典研究理事会;

关键词：

MOLECULAR-DYNAMICS SIMULATION; NEUTRON POWDER DIFFRACTION; CONDUCTOR LITHIUM NITRIDE; AUGMENTED-WAVE METHOD; CRYSTAL-STRUCTURE; STORAGE; ENERGY; LI2NH; WATER;

D O I：

10.1103/PhysRevB.82.024304

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Materials which possess a high lithium ion conductivity are very attractive for battery and fuel cell applications. Hydrogenation of the fast-ion conductor lithium nitride (Li3N) leads to the formation of lithium imide (Li2NH) and subsequently of lithium amide (LiNH2). Using ab initio molecular dynamics simulations, we carried out a comparative study of the Li diffusion in these three systems. The results demonstrate that hydrogen can work as both promoter and inhibitor of Li mobility, with the lowest transition temperature to the superionic state occurring in Li2NH. Furthermore, we show that the creation of Li vacancies strongly affects Li diffusion in Li3N, but not so in Li2NH. Finally, we explain our findings with the help of a simple model.

引用

页数：5

共 36 条

[1] Water splitting goes au naturel [J].

Alper, J .

SCIENCE, 2003, 299 (5613) :1686-1687

[2] Thermodynamic analysis of hydrogen sorption reactions in Li-Mg-N-H systems [J].

Araujo, C. Moyses ;

Scheicher, Ralph H. ;

Ahuja, Rajeev .

APPLIED PHYSICS LETTERS, 2008, 92 (02)

[3] On the structural and energetic properties of the hydrogen absorber Li2Mg(NH)2 [J].

Araujo, C. Moyses ;

Scheicher, Ralph H. ;

Jena, Puru ;

Ahuja, Rajeev .

APPLIED PHYSICS LETTERS, 2007, 91 (09)

[4] Superionicity in the hydrogen storage material Li2NH: Molecular dynamics simulations [J].

Araujo, C. Moyses ;

Blomqvist, Andreas ;

Scheicher, Ralph H. ;

Chen, Ping ;

Ahuja, Rajeev .

PHYSICAL REVIEW B, 2009, 79 (17)

[5] Crystal structures and phase transformation of deuterated lithium imide, Li2ND [J].

Balogh, Michael P. ;

Jones, Camille Y. ;

Herbst, J. F. ;

Hector, Louis G., Jr. ;

Kundrat, Matthew .

JOURNAL OF ALLOYS AND COMPOUNDS, 2006, 420 (1-2) :326-336

[6] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[7] Interaction of hydrogen with metal nitrides and imides [J].

Chen, P ;

Xiong, ZT ;

Luo, JZ ;

Lin, JY ;

Tan, KL .

NATURE, 2002, 420 (6913) :302-304

[8] Hydrogen from catalytic reforming of biomass-derived hydrocarbons in liquid water [J].

Cortright, RD ;

Davda, RR ;

Dumesic, JA .

NATURE, 2002, 418 (6901) :964-967

[9] Alternative energy technologies [J].

Dresselhaus, MS ;

Thomas, IL .

NATURE, 2001, 414 (6861) :332-337

[10] First-principles molecular dynamics study of the structure and dynamic behavior of liquid Li4BN3H10 [J].

Farrell, David E. ;

Shin, Dongwon ;

Wolverton, C. .

PHYSICAL REVIEW B, 2009, 80 (22)

← 1 2 3 4 →