Abstract
It was reported by Hu et al (2015 ACS Appl. Mater. Interfaces 7 24016) that Li adsorption on the Ca2N monolayer is energetically unfavorable, although it was found to be a good candidate for Na storage. In this paper, from first-principles calculations, it is shown that compressive stain can greatly enhance the interactions between Li adsorbate and the Ca2N host, which is beneficial to prevent Li from clustering on the surface and thus Li storage becomes possible. Charge distribution analysis further shows that the enhanced Li-adsorption is a result of the increased surface charge density and the more confined charge distribution under compressive strain. Inspired by this observation, several electron-donor-doped Ca2N materials are considered as anode materials for Li-ion batteries. Results show that the O and F doped Ca2N have the best performance, with predicted Li storage capacity reaching about 567.9 and 565.9 mAh g-1 for O and F doped cases, respectively. It is also demonstrated that electron-donor doping does not change the metallic electronic structures and the low Li-ion migration energy barriers on the surface of the Ca2N monolayer, and thus the rate performance of the doped Ca2N can be as good as the undoped case. Our...Continue Reading
References
Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Nov 20, 2001·Nature·J M Tarascon, M Armand
Jul 26, 2008·Nature Nanotechnology·Candace K ChanYi Cui
Sep 22, 2010·Journal of the American Chemical Society·Hailiang WangHongjie Dai
Mar 4, 2011·Journal of Computational Chemistry·Stefan GrimmeLars Goerigk
Nov 19, 2011·Science·Bruce DunnJean-Marie Tarascon
Aug 23, 2012·Journal of the American Chemical Society·Siqi ShiStephen J Harris
Sep 20, 2012·Journal of the American Chemical Society·Qing TangPanwen Shen
Feb 1, 2013·Nature·Kimoon LeeHideo Hosono
Mar 5, 2013·Chemical Society Reviews·Qifeng ZhangGuozhong Cao
Mar 21, 2013·Nature Chemistry·Manish ChhowallaHua Zhang
Apr 4, 2013·Chemical Reviews·M V ReddyB V R Chowdari
Dec 11, 2013·Journal of the Optical Society of America. A, Optics, Image Science, and Vision·J H Huang, P T Leung
Sep 5, 2014·Journal of the American Chemical Society·Songtao ZhaoJinlong Yang
Dec 17, 2014·Science·Xiaofeng QianJu Li
Jul 21, 2015·Scientific Reports·Shan GuanYugui Yao
Oct 16, 2015·ACS Applied Materials & Interfaces·Junping HuYugui Yao
Dec 2, 2015·The Journal of Physical Chemistry Letters·Gen-Cai GuoLi-Min Liu
Feb 4, 2016·Journal of the American Chemical Society·Ji Seop OhTae Won Noh
Feb 17, 2017·Physical Chemistry Chemical Physics : PCCP·Xiao WangMeng Zhang