Lithium storage on carbon nitride, graphenylene and inorganic graphenylene

被引:111
作者
Hankel, Marlies [1 ]
Searles, Debra J. [1 ,2 ]
机构
[1] Univ Queensland, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia
[2] Univ Queensland, Sch Chem & Mol Biosci, Brisbane, Qld 4072, Australia
基金
澳大利亚研究理事会;
关键词
DOPED GRAPHENE; PREDICTION; GRAPHDIYNE; NANOSHEETS; CAPACITY; PLANAR;
D O I
10.1039/c5cp07356a
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
We present results of density functional theory calculations on the lithium (Li) ion storage capacity of three different two dimensional porous graphene-like membranes. The graphitic carbon nitride membrane, g-CN, is found to have a large Li storage capacity of at least 813 mA h g(-1) (LiCN). However, it is also found that the Li interacts very strongly with the membrane indicating that this is most likely irreversible. According to the calculations, graphenylene or biphenylene carbon (BPC) has a storage capacity of 487 mA h g(-1) (Li15C6) which is higher than that for graphite. We also find that Li is very mobile on these materials and does not interact as strongly with the membrane making it a more suitable anode material. Inorganic graphenylene, which is a boron nitride analog of graphenylene, shows very low binding energies, much lower than the cohesive energy of lithium, and it appears to be unsuitable as an anode material for lithium ion batteries. We discuss how charge transfer leads to the very different behaviour observed in these three similar materials.
引用
收藏
页码:14205 / 14215
页数:11
相关论文
共 44 条
[1]   Triazine-Based Graphitic Carbon Nitride: a Two-Dimensional Semiconductor [J].
Algara-Siller, Gerardo ;
Severin, Nikolai ;
Chong, Samantha Y. ;
Bjorkman, Torbjorn ;
Palgrave, Robert G. ;
Laybourn, Andrea ;
Antonietti, Markus ;
Khimyak, Yaroslav Z. ;
Krasheninnikov, Arkady V. ;
Rabe, Juergen P. ;
Kaiser, Ute ;
Cooper, Andrew I. ;
Thomas, Arne ;
Bojdys, Michael J. .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2014, 53 (29) :7450-7455
[2]  
BALABAN AT, 1968, REV ROUM CHIM, V13, P231
[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]   Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes [J].
Bhatt, Mahesh Datt ;
O'Dwyer, Colm .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 17 (07) :4799-4844
[5]   Porous graphenes: two-dimensional polymer synthesis with atomic precision [J].
Bieri, Marco ;
Treier, Matthias ;
Cai, Jinming ;
Ait-Mansour, Kamel ;
Ruffieux, Pascal ;
Groening, Oliver ;
Groening, Pierangelo ;
Kastler, Marcel ;
Rieger, Ralph ;
Feng, Xinliang ;
Muellen, Klaus ;
Fasel, Roman .
CHEMICAL COMMUNICATIONS, 2009, (45) :6919-6921
[6]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[7]   Nonzero Gap Two-Dimensional Carbon Allotrope from Porous Graphene [J].
Brunetto, G. ;
Autreto, P. A. S. ;
Machado, L. D. ;
Santos, B. I. ;
dos Santos, R. P. B. ;
Galvao, D. S. .
JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (23) :12810-12813
[8]   Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases [J].
De La Pierre, Marco ;
Karamanis, Panaghiotis ;
Baima, Jacopo ;
Orlando, Roberto ;
Pouchan, Claude ;
Dovesi, Roberto .
JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (05) :2222-2229
[9]   AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].
DELLEY, B .
JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517
[10]   From molecules to solids with the DMol3 approach [J].
Delley, B .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (18) :7756-7764