First-principles study of hydrogen storage on Pt (Pd)-doped boron nitride sheet
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- 作者：Juan Ren ; NingChao Zhang ; Hong Zhang ; XiaoJuan Peng
- 关键词：Hydrogen storage ; Density functional calculations ; Pt ; /Pd ; doped ; Boron nitride ; Adsorption
- 刊名：Structural Chemistry
- 出版年：2015
- 出版时间：June 2015
- 年：2015
- 卷：26
- 期：3
- 页码：731-738
- 全文大小：1,320 KB
- 参考文献：1.Schlapbach L, Züttel A (2001) Nature 414:353View Article
2.Turner JA (1999) Science 285:687View Article
3.Turner JA (2004) Science 305:972View Article
4.Van den Berg AWC, Arean CO (2008) Chem Commun 668-81
5.Felderhoff M, Weidenthaler C, Helmolt RV (2007) Phys Chem Chem Phys 9:2643View Article
6.Züttel A, Wenger P, Sudan P (2004) Mater Sci Eng B 108:9View Article
7.Cohen RL, Wernick JH (1981) Science 214:1081View Article
8.Liu C, Fan YY, Liu M, Cong HT, Cheng HM, Dresselhaus MS (1999) Science 286:1127View Article
9.Dimitrakakis GK, Tylianakis E, Froudakis GE (2008) Nano Lett 8:3166View Article
10.Zhou J, Wang Q, Sun Q, Jena P, Chen XS (2010) Proc Natl Acad Sci 107:2801View Article
11.Khazaei M, Bahramy MS, Venkataramanan NS, Mizuseki H, Kawazoe Y (2009) J Appl Phys 106:5View Article
12.Zhang LP, Wu P, Sullivan MB (2011) J Phys Chem C 115:4289View Article
13.Nigam S, Majumder C (2008) ACS Nano 2:1422View Article
14.Corso M, Auw?rter W, Muntwiler M, Tamai A, Greber T, Osterwalder J (2004) Science 303:217View Article
15.Novoselov KS, Jiang D, Schedin F, Booth TJ, Khotkevich VV, Morozov SV, Geim AK (2005) Proc Natl Acad Sci 102:10451View Article
16.Li J, Zhou G, Chen Y, Gu BL, Duan WH (2009) J Am Chem Soc 131:1796View Article
17.Zheng FW, Liu ZR, Wu J, Duan WH, Gu BL (2008) Phys Rev B 78:085423View Article
18.Du A, Chen Y, Zhu Z, Lu G, Smith SC (2009) J Am Chem Soc 131:1682View Article
19.Jhi SH, Kwon YK (2004) Phys Rev B 69:245407View Article
20.Deng XH, Zhang DY, Si MS, Deng MS (2011) Phys E 44:495View Article
21.Srinivasu K, Chandrakumar KRS, Ghosh SK (2008) Phys Chem Chem Phys 10:5832View Article
22.Chen P, Wu X, Lin J, Tan KL (1999) Science 285:91View Article
23.Venkataramanan NS, Khazaei M, Sahara R, Mizuseki H, Kawazoe Y (2009) Chem Phys 359:173View Article
24.Guo JH, Wu WD, Zhang H (2009) Struct Chem 20:1107View Article
25.Tang CC, Bando Y, Ding XX, Qi SR, Golberg D (2002) J Am Chem Soc 124:14550View Article
26.Shevlin SA, Guo ZX (2007) Phys Rev B 76:024104View Article
27.Venkataramanan NS, Belosludov RV, Sahara R, Mizuseki H, Kawazoe Y (2010) Chem Phys 377:54View Article
28.Durgun E, Jang YR, Ciraci S (2007) Phys Rev B 76:073413View Article
29.Wu X, Yang JL, Zeng XC (2006) J Chem Phys 125:044704View Article
30.Venkataramanan NS, Khazaei M, Sahara R, Mizuseki H, Kawazoe Y (2009) Chem Phys 359:173View Article
31.Payne MC, Teter MP, Allan DC, Arias TA, Joannopoulos JD (1992) Rev Mod Phys 64:1045View Article
32.Perdew JP, Wang Y (1992) Phys Rev B 45:13244View Article
33.Tsuzuki S, Luthi HP (2011) J Chem Phys 114:3949View Article
34.Sun YY, Lee K, Wang L, Kim YH, Chen W, Chen Z, Zhang SB (2010) Phys Rev B 82:073401View Article
35.Wesolowski TA, Parisel O, Ellinger Y, Weber J (1997) J Phys Chem A 101:7818View Article
36.Si MS, Xue DS (2007) Phys Rev B 75:193409View Article
37.Deng XH, Wang WW, Zhang DY, Lu W, Fan BB (2010) J Phys: Condens Matter 22:205501
38.Dag S, Ozturk Y, Ciraci S, Yildirim T (2005) Phys Rev B 72:155404View Article
39.Wu XJ, Yang JL, Zeng XC (2006) J Chem Phys 125:044704View Article
40.Niu J, Rao BK, Jena P (1992) Phys Rev Lett 68:2277View Article
41.Kubas GJ (2001) J Organomet Chem 635:37View Article
42.Sun Q, Wang Q, Jena P, Kawazoe Y (2005) J Am Chem Soc 127:14582View Article
43.Yang CK, Zhao J, Lu JP (2002) Phys Rev B 66:041103
44.Li S, Jena P (2006) Phys Rev Lett 97:209601View Article
45.Zarechnaya EY, Skorodumova NV, Simak SI, Johansson B, Isaev EI (2008) Comput Mater Sci 43:522View Article - 作者单位：Juan Ren (1) (3)
NingChao Zhang (2)
Hong Zhang (3)
XiaoJuan Peng (4)
1. School of Science, Xi’an Technological University, Xi’an, 710032, China
3. College of Physical Science and Technology, Sichuan University, Chengdu, 610065, China
2. College of Electronics and Information Engineering, Xi’an Technological University, Xi’an, 710032, China
4. Institute of fluid physics, China Academy of Engineering Physics, Mianyang, 621900, China - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Computer Applications in Chemistry
Physical Chemistry
Theoretical and Computational Chemistry - 出版者：Springer Netherlands
- ISSN：1572-9001
文摘
We report a first-principle study of hydrogen adsorption on Platinum (Pt)- and Palladium (Pd)-doped hexagonal boron nitride sheet. The results show that both isolate Pt and Pd atoms are preferred to locate on the top of N atom with binding energies of 5.028 and 4.113?eV, respectively. A maximum of three hydrogen molecules can chemically bind to single Pt/Pd atom, respectively, with the H–H bonds of H2 molecules significantly elongated. The average binding energies per H2 molecule for Pt-/Pd-doped BN sheet are around 1.010 and 0.705?eV, which is higher than that of the pristine-BN sheet. In addition, more H2 molecules would bind with metal-doped BN sheet when more metal atoms are dispersed at the BN sheet. Our calculations offer explanation for the nature of bonding between the metal atom and the hydrogen molecules, which is mainly due to the Kubas interaction and the polarization mechanism.