CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
Prev
Next
|
|
|
Adsorption and diffusion of F2 molecules on pristine graphene |
Yong Yang(杨勇)1,2, Fu-Chi Liu(刘富池)1, Yoshiyuki Kawazoe(川添良幸)3,4 |
1 College of Physics and Technology, Guangxi Normal University, Guilin 541004, China;
2 Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China;
3 New Industry Creation Hatchery Center(NICHe), Tohoku University, 6-6-4 Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, Japan;
4 Department of Physics and Nanotechnology, SRM Institute of Science and Technology, Kattankulathurm, 603203, TN, India |
|
|
Abstract The adsorption and diffusion of F2 molecules on pristine graphene are studied by using first-principles calculations. For the diffusion of F2 from molecular state in gas phase to the dissociative adsorption state on graphene surface, a kinetic barrier is identified, which explains the inertness of graphene in molecular F2 at room temperature, and its reactivity with F2 at higher temperatures. Study of the diffusion of F2 molecules on graphene surface determines the energy barrier along the optimal diffusion pathway, which conduces to the understanding of the high stability of fluorographene.
|
Received: 15 May 2018
Revised: 01 August 2018
Accepted manuscript online:
|
PACS:
|
68.43.Bc
|
(Ab initio calculations of adsorbate structure and reactions)
|
|
68.43.Jk
|
(Diffusion of adsorbates, kinetics of coarsening and aggregation)
|
|
82.20.Kh
|
(Potential energy surfaces for chemical reactions)
|
|
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11664003 and 11474285), the Natural Science Foundation of Guangxi Zhuang Autonomous Region, China (Grant No. 2015GXNSFAA139015), and the Scientific Research and Technology Development Program of Guilin, China (Grant No. 2016012002). |
Corresponding Authors:
Yong Yang
E-mail: wateratnanoscale@hotmail.com,yyang@theory.issp.ac.cn
|
Cite this article:
Yong Yang(杨勇), Fu-Chi Liu(刘富池), Yoshiyuki Kawazoe(川添良幸) Adsorption and diffusion of F2 molecules on pristine graphene 2018 Chin. Phys. B 27 106801
|
[1] |
Schedin F, Geim A K, Morozov S V, et al. 2007 Nat. Mater. 6 652
|
[2] |
Elias D C, Nair R R, Mohiuddin T M G, et al. 2009 Science 323 610
|
[3] |
Nair R R, Ren W, Jalil R, et al. 2010 Small 6 2877
|
[4] |
Sun Z, Pint C L, Marcano D C, et al. 2011 Nat. Commun. 2 559
|
[5] |
Wu J, Rodrigues M T F, Vajtai R and Ajayan P M 2016 Adv. Mater. 28 6239
|
[6] |
Sofo J O, Chaudhari A S and Barber G D 2007 Phys. Rev. B 75 153401
|
[7] |
Yuan S, Rösner M, Schulz A, Wehling T O and Katsnelson M I 2015 Phys. Rev. Lett. 114 047403
|
[8] |
Hong X, Zou K, Wang B, Cheng S H and Zhu J 2012 Phys. Rev. Lett. 108 226602
|
[9] |
Zheng Y, Wan X, Tang N, Feng Q, Liu F and Du Y 2015 Carbon 89 300
|
[10] |
Coey J M D 2005 Solid State Sci. 7 660
|
[11] |
San X J, Han B and Zhao J G 2016 Chin. Phys. B 25 037305
|
[12] |
An Y F, et al. 2017 Chin. Phys. Lett. 34 017302
|
[13] |
Watanabe N, Nakajima T and Touhara H 1988 Graphite Fluorides (Amsterdam:Elsevier)
|
[14] |
Kresse G and Hafner J 1993 Phys. Rev. B 47 558
|
[15] |
Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
|
[16] |
Blöchl P E 1994 Phys. Rev. B 50 17953
|
[17] |
Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
|
[18] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
[19] |
Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
|
[20] |
Mills G, Jonsson H and Schenter G K 1995 Surf. Sci. 324 305
|
[21] |
Jonsson H, Mills G and Jacobsen K W 1998 "Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions", in Classical and Quantum Dynamics in Condensed Phase Simulations eds. Berne B J, Ciccotti G and Coker D F (Singapore:World Scientific)
|
[22] |
Purwanto W, Al-Saidi W A, Krakauer H and Zhang S 2008 J. Chem. Phys. 128 114309
|
[23] |
Khait Yu L, Weil R, Beserman R, Beyer W and Wagner H 1990 Phys. Rev. B 42 9000
|
[24] |
Petrik N G and Kimmel G A 2007 Phys. Rev. Lett. 99 196103
|
[25] |
Petrik N G and Kimmel G A 2015 J. Phys. Chem. C 119 23059
|
[26] |
Bader R 1990 Atoms in Molecules:A Quantum Theory (New York:Oxford University Press)
|
[27] |
Henkelman G, Arnaldsson A and Jónsson H 2006 Comput. Mater. Sci. 36 354
|
No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|