期刊文献+

First-principles study of hydrogen adsorption on titanium-decorated single-layer and bilayer graphenes

First-principles study of hydrogen adsorption on titanium-decorated single-layer and bilayer graphenes
下载PDF
导出
摘要 The adsorption of hydrogen molecules on titanium-decorated (Ti-decorated) single-layer and bilayer graphenes is studied using density functional theory (DFT) with the relativistic effect. Both the local density approximation (LDA) and the generalized gradient approximation (GGA) are used for obtaining the region of the adsorption energy of H2 molecules on Ti-decorated graphene. We find that a graphene layer with titanium (Ti) atoms adsorbed on both sides can store hydrogen up to 9.51 wt% with average adsorption energy in a range from -0.170 eV to 0.518 eV. Based on the adsorption energy criterion, we find that chemisorption is predominant for H2 molecules when the concentration of H2 molecules absorbed is low while physisorption is predominant when the concentration is high. The computation results for the bilayer graphene decorated with Ti atoms show that the lower carbon layer makes no contribution to hydrogen adsorption. The adsorption of hydrogen molecules on titanium-decorated (Ti-decorated) single-layer and bilayer graphenes is studied using density functional theory (DFT) with the relativistic effect. Both the local density approximation (LDA) and the generalized gradient approximation (GGA) are used for obtaining the region of the adsorption energy of H2 molecules on Ti-decorated graphene. We find that a graphene layer with titanium (Ti) atoms adsorbed on both sides can store hydrogen up to 9.51 wt% with average adsorption energy in a range from -0.170 eV to 0.518 eV. Based on the adsorption energy criterion, we find that chemisorption is predominant for H2 molecules when the concentration of H2 molecules absorbed is low while physisorption is predominant when the concentration is high. The computation results for the bilayer graphene decorated with Ti atoms show that the lower carbon layer makes no contribution to hydrogen adsorption.
出处 《Chinese Physics B》 SCIE EI CAS CSCD 2013年第6期500-506,共7页 中国物理B(英文版)
基金 supported by the National Natural Science Foundation of China (Grant Nos. 10974076,11047020,and 11204120) the Natural Science Foundation of Shandong Province,China (Grant No. ZR2012AM022)
关键词 hydrogen storage GRAPHENE TITANIUM density functional theory hydrogen storage, graphene, titanium, density functional theory
  • 相关文献

参考文献39

  • 1Cortright R D, Davada R R and Dumesic J A 2002 Nature 418 964.
  • 2Coontz R and Hanson B 2004 Science 305 957.
  • 3Takeichi N, Senoh H, Yokota T, Tsuruta H, Hamada K, Takeshita H T, Tanaka H, Kiyobayashi T, Takano T and Kuriyama N 2003 Int. J. Hydrogen Energy 28 1121.
  • 4Aceves S M, Martinez-Frias J and Garcia-Villazana O 2000 Int. J. Hy- drogen Energy 25 1075.
  • 5Sandrock G and Thomas G 2001 Appl. Phys. A 72 153.
  • 6Dillon A C and Heben M J 2001 Appl. Phys. A 72 133.
  • 7Wang Q and Johnson J K 1999 J. Chem. Phys. 110 577.
  • 8Kim H S, Lee H, Han K S, Kim J H, Song M S, Park M S, Lee J Y and Kang J K 2005 J. Phys. Chem. B 109 8983.
  • 9Sahaym U and Norton M G 2008 J. Mater. Sci. 43 5395.
  • 10Cabria I, Ldpez M J and Alonso J A 2005 J. Chem. Phys. 123 204721.

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部