Hydrogen adsorption on decorated graphyne and its analogous with Na
作者： Mohamad Asadpour , Reyhaneh Mohammadiseif , Tina Hojati , Rasoul Fattahi , Mahdi Faghihnasiri
DOI: 10.1016/J.MATERRESBULL.2017.10.022
关键词:
摘要: Abstract In this paper, we have addressed the structural stability and hydrogen storage capability of single side double Na-decorated γ-Graphyne, Graphyne-like Boron Nitride CCBN-yne, using three methods density functional theory approximation: PBEsol, vdW-DF2-B86R vdW-DF2. We also investigated electronic properties these structures, decorated by Na atoms adsorbing hydrogen, such as states band structure. Our results showed that can be adsorbed up to molecules per atom. found optimal geometries on adsorption candidates. Direct band-gap at “M” point changes after decoration in mentioned structures. Finally, explored metallic structures for which used industry fuel cells.
sci-hub.se 参考文章(33)
R. S. Mulliken, Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I The Journal of Chemical Physics. ,vol. 23, pp. 1833- 1840 ,(1955) , 10.1063/1.1740588
V. Ongun Özçelik, S. Ciraci, Size dependence in the stabilities and electronic properties of \alpha -graphyne and its BN analogue arXiv: Materials Science. ,(2013) , 10.1021/JP3111869
M. Asadpour, S. Malakpour, M. Faghihnasiri, B. Taghipour, Mechanical properties of two-dimensional graphyne sheet, analogous system of BN sheet and graphyne-like BN sheet Solid State Communications. ,vol. 212, pp. 46- 52 ,(2015) , 10.1016/J.SSC.2015.02.005
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
Kyuho Lee, Éamonn D. Murray, Lingzhu Kong, Bengt I. Lundqvist, David C. Langreth, Higher-accuracy van der Waals density functional Physical Review B. ,vol. 82, pp. 081101- ,(2010) , 10.1103/PHYSREVB.82.081101
Hongyu Zhang, Mingwen Zhao, Hongxia Bu, Xiujie He, Meng Zhang, Lixia Zhao, Youhua Luo, None, Ultra-high hydrogen storage capacity of Li-decorated graphyne: A first-principles prediction Journal of Applied Physics. ,vol. 112, pp. 084305- ,(2012) , 10.1063/1.4759235
Yanhua Guo, Xuexin Lan, Juexian Cao, Bo Xu, Yidong Xia, Jiang Yin, Zhiguo Liu, A comparative study of the reversible hydrogen storage behavior in several metal decorated graphyne International Journal of Hydrogen Energy. ,vol. 38, pp. 3987- 3993 ,(2013) , 10.1016/J.IJHYDENE.2013.01.064
Xuemin Qian, Huibiao Liu, Changshui Huang, Songhua Chen, Liang Zhang, Yongjun Li, Jizheng Wang, Yuliang Li, Self-catalyzed Growth of Large-Area Nanofilms of Two-Dimensional Carbon Scientific Reports. ,vol. 5, pp. 7756- 7756 ,(2015) , 10.1038/SREP07756
Ruifeng Lu, Dewei Rao, Zhaoshun Meng, Xuebiao Zhang, Genjian Xu, Yuzhen Liu, Erjun Kan, Chuanyun Xiao, Kaiming Deng, Boron-substituted graphyne as a versatile material with high storage capacities of Li and H2: a multiscale theoretical study Physical Chemistry Chemical Physics. ,vol. 15, pp. 16120- 16126 ,(2013) , 10.1039/C3CP52364K
Lihong Zhang, Shengli Zhang, Peng Wang, Chuan Liu, Shiping Huang, Huiping Tian, None, The effect of electric field on Ti-decorated graphyne for hydrogen storage Computational and Theoretical Chemistry. ,vol. 1035, pp. 68- 75 ,(2014) , 10.1016/J.COMPTC.2014.02.032