广东工业大学学报 ›› 2020, Vol. 37 ›› Issue (01): 23-26.doi: 10.12052/gdutxb.190057

• 综合研究 • 上一篇    下一篇

Ca原子修饰的g-C3N4增强储氢能力的机理研究

杨亿斌, 徐慎, 宋琦琦, 李泽裔, 黄俊鸿, 王雅婷, 黄乐   

  1. 广东工业大学 材料与能源学院, 广东 广州 510006
  • 收稿日期:2019-04-22 出版日期:2020-01-25 发布日期:2019-12-10
  • 通信作者: 黄乐(1989-),男,副教授,博士,主要研究方向为二维材料理论计算,E-mail:huangle@gdut.edu.cn E-mail:huangle@gdut.edu.cn
  • 作者简介:杨亿斌(1986-),男,实验师,博士,主要研究方向为二维光电材料与器件
  • 基金资助:
    国家自然科学基金资助项目（11804058）

The Mechanism of Enhanced Hydrogen Storage by Ca Decorated g-C3N4

Yang Yi-bin, Xu Shen, Song Qi-qi, Li Ze-yi, Huang Jun-hong, Wang Ya-ting, Huang Le   

  1. School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, China
  • Received:2019-04-22 Online:2020-01-25 Published:2019-12-10

HTML

PDF (PC)

2673

摘要： 利用第一性原理计算，发现Ca原子修饰的g-C3N4（Ca-C3N4）具有高的储氢能力。H与Ca-C3N4之间增强的吸附能主要归功于H-1s和Ca-1s轨道之间较强的化学吸附以及H-1s和Ca-3d轨道之间的杂化。在外加电场下，Ca与g-C3N4之间的极化具有良好的可调特性，这对于H的吸附和释放具有重要的作用。该理论计算结果能够为提高金属原子修饰的g-C3N4的储氢能力开辟一条可行之路。

关键词: g-C3N4, 第一性原理, 储氢

Abstract: The Ca atom decorated g-C3N4 (Ca-C3N4) is demonstrated to exhibit a high capacity to store hydrogen, by using the first-principles calculations. The enhanced adsorption energy of H to Ca-C3N4 is mainly attributed to the strong chemical adsorption between H-1s and Ca-1s orbitals and the hybridization of H-1s and Ca-3d orbitals. The polarization between Ca and C3N4 exhibits good modulation under the external electric field, which plays an important role in H adsorption and release. Our theoretical results may provide a practical route to improving the hydrogen storage of g-C3N4 by suitable metal atoms decorating.

Key words: g-C3N4, first-principles, hydrogen storage

中图分类号: 

  • O649.4
[1] SCHLAPBACH L, ZUTTEL A. Hydrogen-storage materials for mobile applications[J]. Nature, 2001, 414(6861):353-358
[2] TURNER J A. A realizable renewable energy future[J]. Science, 1999, 285(5428):687-689
[3] DRESSELHAUS M S, THOMAS I L. Alternative energy technologies[J]. Nature, 2001, 414(6861):332-337
[4] 李爱菊, 张仁元, 周晓霞. 化学储能材料开发与应用[J]. 广东工业大学学报, 2002, 19(1):81-84
LI A J, ZHANG R Y, ZHOU X X. Progress of research on chemical energy storage materials[J]. Journal of Guangdong University of Technology, 2002, 19(1):81-84
[5] 蔡伟通, 侯建明. 纳米NdCl3掺杂LiBH4去稳定化体系的放氢性能研究[J]. 广东工业大学学报, 2018, 35(1):77-83
CAI W T, HOU J M. An investigation on dehydrogenation performance of LiBH4 destabilized by nanosized NdCl3[J]. Journal of Guangdong University of Technology, 2018, 35(1):77-83
[6] WANG L, YANG R T. Hydrogen storage on carbon-based adsorbents and storage at ambient temperature by hydrogen spillover[J]. Catalysis Reviews, 2010, 52(4):411-461
[7] MA C, SHAO X, CAO D. Nitrogen-doped graphene nanosheets as anode materials for lithium ion batteries:a first-principles study[J]. Journal of Materials Chemistry, 2012, 22(18):8911
[8] YOON M, YANG S, HICKE C, et al. Calcium as the superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage[J]. Physical Review Letters, 2008, 100(20):206806
[9] LEE H, IHM J, COHEN M L, et al. Calcium-decorated graphene-based nanostructures for hydrogen storage[J]. Nano Letters, 2010, 10(3):793-798
[10] BEHESHTI E, NOJEH A, SERVATI P. A first-principles study of calcium-decorated, boron-doped graphene for high capacity hydrogen storage[J]. Carbon, 2011, 49(5):1561-1567
[11] ATACA C, AKTÜRK E, CIRACI S. Hydrogen storage of calcium atoms adsorbed on graphene:first-principles plane wave calculations[J]. Physical Review B, 2009, 79(4):041106
[12] LEE H, IHM J, COHEN M L, et al. Calcium-decorated carbon nanotubes for high-capacity hydrogen storage:first-principles calculations[J]. Physical Review B, 2009, 80(11):115412
[13] FENG H, HU Z, LIU X. Facile and efficient exfoliation of inorganic layered materials using liquid alkali metal alloys[J]. Chemical Communications, 2015, 51(54):10961-10964
[14] CUI Y, LI B, LI J, et al. Chemical vapor deposition growth of two-dimensional heterojunctions[J]. Science China Physics, Mechanics & Astronomy, 2017, 61(1):016801
[15] ZOU J, TANG L M, CHEN K, et al. Contrasting properties of hydrogenated and protonated single-layer h-BN from first-principles[J]. Journal of Physics:Condensed Matter, 2018, 30(6):065001
[16] TANG L, TANG L, GENG H, et al. Tuning transport performance in two-dimensional metal-organic framework semiconductors:Role of the metal d band[J]. Applied Physics Letters, 2018, 112(1):012101
[17] XUE X, FENG Y, LIAO L, et al. Strain tuning of electronic properties of various dimension elemental tellurium with broken screw symmetry[J]. Journal of Physics:Condensed Matter, 2018, 30(12):125001
[18] ZHENG Y, LIU J, LIANG J, et al. Graphitic carbon nitride materials:controllable synthesis and applications in fuel cells and photocatalysis[J]. Energy & Environmental Science, 2012, 5(5):6717
[19] WU M, WANG Q, SUN Q, et al. Functionalized graphitic carbon nitride for efficient energy storage[J]. The Journal of Physical Chemistry C, 2013, 117(12):6055-6059
[20] LIU Q, ZHANG J. Graphene supported Co-g-C3N4 as a novel metal-macrocyclic electrocatalyst for the oxygen reduction reaction in fuel cells[J]. Langmuir, 2013, 29(11):3821-3828
[21] KROKE E, SCHWARZ M, HORATH-BORDON E, et al. Tri-s-triazine derivatives. Part I. From trichloro-tri-s-triazine to graphitic C3N4 structures[J]. New Journal of Chemistry, 2002, 26(5):508-512
[22] SUN M, TANG W, REN Q, et al. First-principles study of the alkali earth metal atoms adsorption on graphene[J]. Applied Surface Science, 2015, 356:668-673
[23] BLÖCHL P E. Projector augmented-wave method[J]. Physical Review B, 1994, 50(24):17953-17979
[24] KRESSE G, JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Physical Review B, 1999, 59(3):1758-1775
[25] KRESSE G, HAFNER J. Ab initiomolecular dynamics for liquid metals[J]. Physical Review B, 1993, 47(1):558-561
[26] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18):3865-3868
[1] 蔡伟通, 侯建明. 纳米NdCl3掺杂LiBH4去稳定化体系的放氢性能研究[J]. 广东工业大学学报, 2018, 35(01): 77-83.
[2] 李爱菊； 张仁元； 周晓霞； . 化学储能材料开发与应用[J]. 广东工业大学学报, 2002, 19(1): 81-84.
Viewed
Full text


Abstract

Cited
  Shared   
  Discussed   
No Suggested Reading articles found!
版权所有 © 2017 《广东工业大学学报》编辑部
地址：广州市东风东路729号广东工业大学 邮编：510090
电话：020-37626653,020-37626139,020-37626396
邮箱：xbzrb@gdut.edu.cn
本系统由北京玛格泰克科技发展有限公司设计开发