First-principles calculations of O-atom diffusion on fluorinated graphene

Yang Hai-Lin; Chen Qi-Li; Gu Xing; Lin Ning

doi:10.7498/aps.72.20221630

Abstract

Fluorination of graphene is one of the most effective methods to improve the corrosion protection of graphene coatings. In this work, the diffusion and penetration behaviors of O atoms on fully fluorinated graphene (CF) and partially fluorinated graphene (C₄F) are investigated by using the method of searching for NEB transition state . The effects of F atoms on the corrosion resistance of fluorinated graphene films are also analyzed r. The results show that the adsorption of F atoms can effectively inhibit the diffusion of O atoms on graphene. On C₄F, the F atoms are distributed in a para-top position, which greatly increases the surface diffusion energy barrier of O atoms. Moreover, it is difficult for the adsorbed O atoms to diffuse to different sp² C rings through the obstruction of F atoms. The energy barrier of the horizontal diffusion of O atoms even reaches 2.69 eV in CF. And with the increase of F atoms, the stable structure of graphene is gradually destroyed, the ability of C-atom layer to bar the penetration behaviors of O atoms decreases greatly. Furthermore, the interfacial adhesion work of pure graphene, CF and C₄F films with Cu(111) surfaces are calculated, as well as the electronic structures of the composite interface are investigated by using first-principles calculations. The interfacial adhesion work of the Cu/G, Cu/C₄F and Cu/CF interfaces are 2.626 J/m², 3.529 J/m² and 3.559 J/m², respectively. The calculations show that the bonding of C₄F and C₄F with Cu substrate are stronger than pure graphene with Cu substrate, and the interfacial adhesion work increases with the augment of F atom adsorption concentration. The calculation of the density of states also conforms that the interaction between Cu and C atoms of the Cu/C₄F interface is stronger than that at the Cu/CF interface. Bader charge analysis shows that the charge transfer at the Cu/C₄F interface and the Cu/CF interface increase comparing with that at the Cu/G interface, and Cu/C₄F interface has more charge transfer, in which Cu—C bonds are formed.

Keywords:

Authors and contacts

1.
School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan 430074, China
2.
Yunfu Zhongke Stone Innovation Technology Co., Ltd, Yunfu 527300, China

Corresponding author: Chen Qi-Li, chenqili@cug.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 41827808) and Yunfu Science and Technology Plan Program, China (Grant Nos. 2021A090101, 2019B090502).

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References

[1]	Nine M J, Cole M A, Tran D N H, Losic D 2015 J. Mater. Chem. A Mater. 3 12580 Google Scholar
[2]	Sun W, Yang Y J, Yang Z Q, Wang L D, Wang J, Xu D K, Liu G C 2021 J. Mater. Sci. Mater. Med. 91 278
[3]	Bunch J S, Verbridge S S, Alden J S, van der Zande A M, Parpia J M, Craighead H G, McEuen P L 2008 Nano Lett. 8 2458 Google Scholar
[4]	Tsetseris L, Pantelides S T 2014 Carbon 67 58 Google Scholar
[5]	Miao M, Nardelli M B, Wang Q, Liu Y 2013 Phys. Chem. Chem. Phys. 15 16132 Google Scholar
[6]	Zhang R Y, Yu X, Yang Q W, Cui G, Li Z L 2021 Constr. Build. Mater. 294 123613 Google Scholar
[7]	Topsakal M, Sahin H, Ciraci S 2012 Phys. Rev. B 85 155445 Google Scholar
[8]	赵雯琪, 张岱, 崔明慧, 杜颖, 张树宇, 区琼荣 2021 70 095208 Google Scholar Zhao W Q, Zhang D, Cui M H, Du Y, Zhang S Y, Qu Q R 2021 Acta Phys. Sin. 70 095208 Google Scholar
[9]	Prasai D, Tuberquia J C, Harl R R, Jennings G K, Rogers B R, Bolotin K I 2012 ACS Nano 6 1102 Google Scholar
[10]	郭晓蒙, 青芳竹, 李雪松 2021 70 098102 Google Scholar Guo X M, Qing F Z, Li X S 2021 Acta Phys. Sin. 70 098102 Google Scholar
[11]	Cui C L, Lim A T O, Huang J X 2017 Nat. Nanotechnol. 12 834 Google Scholar
[12]	Jihyung L, Diana B 2018 Carbon 126 225 Google Scholar
[13]	Ding J H, Zhao H R, Zhao X P, Xu BY, Yu H B 2019 J. Mater. Chem. 7 13511 Google Scholar
[14]	Boukhvalov D W, Kurmaev E Z, Urbańczyk E, Dercz G, Stolarczyk A, Simka W, Kukharenko A I, Zhidkov I S, Slesarev A I, Zatsepin A F, Cholakh S O 2018 Thin Solid Films 665 99 Google Scholar
[15]	Ankit Y, Rajeev K, Pratap P U, Balaram S 2021 Carbon 173 350 Google Scholar
[16]	Chauhan D S, Quraishi M A, Ansari K R, Saleh T A 2020 Prog. Org. Coat. 147 105741 Google Scholar
[17]	丁锐, 陈思, 吕静, 桂泰江, 王晓, 赵晓栋, 刘杰, 李秉钧, 宋立英, 李伟华 2019 化学学报 77 1140 Ding R, Chen S, Lv J, Gui T J, Wang X, Zhao X D, Liu J, Li B J, Song L Y, Li W H 2019 Acta Chem. Sin. 77 1140
[18]	Karolina O, Marek L 2020 Coatings 10 883 Google Scholar
[19]	Cui G, Bi Z X, Zhang R Y, Liu J G, Yu X, Li Z L 2019 Chem. Eng. J. 373 104 Google Scholar
[20]	Li Q, Zheng S X, Pu J B, Sun J H, Huang L F, Wang L P, Xue Q J. 2019 Phys. Chem. Chem. Phys. 21 12121 Google Scholar
[21]	Sadeghi A, Neek Amal M, Berdiyorov G R, Peeters F M 2015 Phys. Rev. B 91 014304 Google Scholar
[22]	Shen L, Li Y, Zhao W J, Wang K, Ci X J, Wu Y M, Liu G, Liu C, Fang Z W 2020 J. Mater. Sci. Technol. 44 121 Google Scholar
[23]	窦宝捷, 付英奎, 高秀磊, 张颖君, 林修洲, 王兆华, 马兵, 方治文 2020 表面技术 49 241 Dou B J, Fu Y K, Gao X L, Zhang Y J, Lin X Z, Wang Z H, Ma B, Fang Z W 2020 Surf. Tech. 49 241
[24]	Wu Y M, Jiang F W, Qiang Y J, Zhao W J 2021 Carbon 176 39 Google Scholar
[25]	Yao W J, Zhou S G, Wang Z X, Lu Z B, Hou C J 2020 Appl. Surf. Sci. 499 143962 Google Scholar
[26]	Widjaja H, Jiang Z T, Altarawneh M, Yin C Y, Goh B M, Mondinos N, Amri A, Dlugogorski B Z 2016 Appl. Surf. Sci. 373 65 Google Scholar
[27]	Robinson J T, Burgess J S, Junkermeier C E, Badescu S C, Reinecke T L, Perkins F K, Zalalutdniov M K, Baldwin J W, Culbertson J C, Sheehan P E, Snow E S 2010 Nano Lett. 10 3001 Google Scholar
[28]	Zbořil R, Karlický F, Bourlinos A B, Steriotis T A, Stubos A K, Georgakilas V, Šafářová K, Jančík D, Trapalis C, Otyepka M 2010 Small 6 2885 Google Scholar
[29]	Samarakoon D K, Chen Z F, Nicolas C, Wang X Q 2011 Small 7 965 Google Scholar
[30]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[31]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[32]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244 Google Scholar
[33]	Lee K, Murray É D, Kong L, Lundqvist B I, Langreth D C 2010 Phys. Rev. B 82 081101 Google Scholar
[34]	Henkelman G, Jónsson H 2000 J. Chem. Phys. 113 9978 Google Scholar
[35]	吴迪, 杨永, 章小峰, 黄贞益, 王昭东 2022 71 086301 Google Scholar Wu D, Yang Y, Zhang X F, Huang Z Y, Wang Z D 2022 Acta Phys. Sin. 71 086301 Google Scholar
[36]	Chronopoulos D D, Bakandritsos A, Pykal M, Zbořil R, Otyepka M 2017 Appl. Mater. Today 9 60
[37]	Li Y F, Pantoja B A, Chen Z F. 2014 J. Chem. Theory. Comput. 10 1265 Google Scholar
[38]	余金中, 王杏华 2001 物理 3 169 Google Scholar Yu J Z, Wang X H 2001 Physics 3 169 Google Scholar
[39]	Deringer V L, Tchougréeff A L, Dronskowski R 2011 J. Phys. Chem. A 115 5461 Google Scholar

Cited By

图 1 优化后的晶格结构　(a) G; (b) C₄F; (c) CF

Figure 1. Optimized lattice structure: (a) G; (b) C₄F; (c) CF.

DownLoad: Full-Size Img PowerPoint

图 2 优化前的界面模型　(a) Cu/G界面; (b) Cu/C₄F界面; (c) Cu/CF界面

Figure 2. Interface model before optimization: (a) Cu/G interface; (b) Cu/C₄F interface; (c) Cu/CF interface.

DownLoad: Full-Size Img PowerPoint

图 3 O原子在G相邻桥位上的扩散的能垒图

Figure 3. The diffusion barrier diagram of diffusion of O atom on the adjacent bridge site of G.

DownLoad: Full-Size Img PowerPoint

图 4 (a) O原子在C₄F无F面的扩散路径; (b) O原子在C₄F有F面的扩散路径

Figure 4. (a) the diffusion paths of O atom on the F-free surface of C₄F; (b) the diffusion paths of O atom on the F adsorbed surface of C₄F.

DownLoad: Full-Size Img PowerPoint

图 5 O原子在C₄F无F面上扩散的能垒图　(a) 路径1; (b) 路径2; (c) 路径3; (d) 路径4

Figure 5. Diffusion barrier diagram of O atom diffusion on the F-free surface of C₄F: (a) Path 1; (b) path 2; (c) path 3; (d) path 4.

DownLoad: Full-Size Img PowerPoint

图 6 O原子在C₄F有F面上扩散的能垒图　(a) 路径5; (b) 路径6; (c) 路径7

Figure 6. Diffusion barrier diagram of O atom diffusion on the F adsorbed surface of C₄F: (a) Path 5; (b) path 6; (c) path 7

DownLoad: Full-Size Img PowerPoint

图 7 O原子穿透　(a) G; (b) C₄F的能垒图

Figure 7. Diffusion barrier diagram of O atom penetrating: (a) G; (b) C₄F.

DownLoad: Full-Size Img PowerPoint

图 8 (a) O原子穿透CF的F原子层到达C原子层的能垒图; (b) O原子在CF内相邻桥位上的扩散的能垒图; (c) O原子在CF内沿空心位扩散的能垒图

Figure 8. (a) Diffusion barrier diagram of O atom penetrating the F atomic layer of CF to the C atomic layer; (b) diffusion barrier diagram of O atom diffusion on the adjacent bridge site in CF; (c) diffusion barrier diagram of O atom diffusion along the hollow site in CF.

DownLoad: Full-Size Img PowerPoint

图 9 O原子沿最佳扩散路径扩散的DOS图　(a) G表面初始态和过渡态的DOS图; (b) C₄F有F面初始态和过渡态的DOS图; (c) C₄F无F面初始态和过渡态的DOS图; (d) CF内初始态和过渡态的DOS图

Figure 9. DOS diagram of O atom diffusion along the optimal diffusion path: (a) DOS diagram of initial state and transition state of G surface; (b) DOS diagram of initial state and transition state on the F adsorbed surface of C₄F; (c) DOS diagram of initial state and transition state on the F-free surface of C₄F; (d) DOS diagram of initial state and transition state in CF.

DownLoad: Full-Size Img PowerPoint

图 10 优化后的界面模型　(a) Cu/G界面; (b) Cu/C₄F界面; (c) Cu/CF界面

Figure 10. Optimized interface model: (a) Cu/G nterface; (b) Cu/C₄F interface; (c) Cu/CF interface.

DownLoad: Full-Size Img PowerPoint

图 11 Cu/G、Cu/C₄F和Cu/CF界面的DOS图, 虚线为费米能级

Figure 11. DOS diagram of Cu/G, Cu/C₄F and Cu/CF interfaces.

DownLoad: Full-Size Img PowerPoint

图 12 3种界面的轨道哈密顿分布(-COHP), 费米能级位于0 eV

Figure 12. Crystal orbital Hamilton populations (-COHP) of three interfaces, the Fermi level is at 0 eV

DownLoad: Full-Size Img PowerPoint

表 A1 O原子在C₄F不同位置吸附的能量数据

Table A1. Energy data of O atom adsorption at different positions of C₄F.

O原子吸附位置 C₄F
有F面/eV 无F面/eV

桥位 –325.31 –326.67
顶位 –323.89 –325.23
空心位H₁ –321.96 –322.36
空心位H₂ –321.92 –323.25

DownLoad: CSV

表 A2 O原子在CF内不同位置吸附的能量数据

Table A2. Energy data of O atom adsorption at different positions in CF.

O原子吸附位置 CF内/eV

桥位 –413.70
空心位 –406.10

DownLoad: CSV

map

[1]	Nine M J, Cole M A, Tran D N H, Losic D 2015 J. Mater. Chem. A Mater. 3 12580 Google Scholar
[2]	Sun W, Yang Y J, Yang Z Q, Wang L D, Wang J, Xu D K, Liu G C 2021 J. Mater. Sci. Mater. Med. 91 278
[3]	Bunch J S, Verbridge S S, Alden J S, van der Zande A M, Parpia J M, Craighead H G, McEuen P L 2008 Nano Lett. 8 2458 Google Scholar
[4]	Tsetseris L, Pantelides S T 2014 Carbon 67 58 Google Scholar
[5]	Miao M, Nardelli M B, Wang Q, Liu Y 2013 Phys. Chem. Chem. Phys. 15 16132 Google Scholar
[6]	Zhang R Y, Yu X, Yang Q W, Cui G, Li Z L 2021 Constr. Build. Mater. 294 123613 Google Scholar
[7]	Topsakal M, Sahin H, Ciraci S 2012 Phys. Rev. B 85 155445 Google Scholar
[8]	赵雯琪, 张岱, 崔明慧, 杜颖, 张树宇, 区琼荣 2021 70 095208 Google Scholar Zhao W Q, Zhang D, Cui M H, Du Y, Zhang S Y, Qu Q R 2021 Acta Phys. Sin. 70 095208 Google Scholar
[9]	Prasai D, Tuberquia J C, Harl R R, Jennings G K, Rogers B R, Bolotin K I 2012 ACS Nano 6 1102 Google Scholar
[10]	郭晓蒙, 青芳竹, 李雪松 2021 70 098102 Google Scholar Guo X M, Qing F Z, Li X S 2021 Acta Phys. Sin. 70 098102 Google Scholar
[11]	Cui C L, Lim A T O, Huang J X 2017 Nat. Nanotechnol. 12 834 Google Scholar
[12]	Jihyung L, Diana B 2018 Carbon 126 225 Google Scholar
[13]	Ding J H, Zhao H R, Zhao X P, Xu BY, Yu H B 2019 J. Mater. Chem. 7 13511 Google Scholar
[14]	Boukhvalov D W, Kurmaev E Z, Urbańczyk E, Dercz G, Stolarczyk A, Simka W, Kukharenko A I, Zhidkov I S, Slesarev A I, Zatsepin A F, Cholakh S O 2018 Thin Solid Films 665 99 Google Scholar
[15]	Ankit Y, Rajeev K, Pratap P U, Balaram S 2021 Carbon 173 350 Google Scholar
[16]	Chauhan D S, Quraishi M A, Ansari K R, Saleh T A 2020 Prog. Org. Coat. 147 105741 Google Scholar
[17]	丁锐, 陈思, 吕静, 桂泰江, 王晓, 赵晓栋, 刘杰, 李秉钧, 宋立英, 李伟华 2019 化学学报 77 1140 Ding R, Chen S, Lv J, Gui T J, Wang X, Zhao X D, Liu J, Li B J, Song L Y, Li W H 2019 Acta Chem. Sin. 77 1140
[18]	Karolina O, Marek L 2020 Coatings 10 883 Google Scholar
[19]	Cui G, Bi Z X, Zhang R Y, Liu J G, Yu X, Li Z L 2019 Chem. Eng. J. 373 104 Google Scholar
[20]	Li Q, Zheng S X, Pu J B, Sun J H, Huang L F, Wang L P, Xue Q J. 2019 Phys. Chem. Chem. Phys. 21 12121 Google Scholar
[21]	Sadeghi A, Neek Amal M, Berdiyorov G R, Peeters F M 2015 Phys. Rev. B 91 014304 Google Scholar
[22]	Shen L, Li Y, Zhao W J, Wang K, Ci X J, Wu Y M, Liu G, Liu C, Fang Z W 2020 J. Mater. Sci. Technol. 44 121 Google Scholar
[23]	窦宝捷, 付英奎, 高秀磊, 张颖君, 林修洲, 王兆华, 马兵, 方治文 2020 表面技术 49 241 Dou B J, Fu Y K, Gao X L, Zhang Y J, Lin X Z, Wang Z H, Ma B, Fang Z W 2020 Surf. Tech. 49 241
[24]	Wu Y M, Jiang F W, Qiang Y J, Zhao W J 2021 Carbon 176 39 Google Scholar
[25]	Yao W J, Zhou S G, Wang Z X, Lu Z B, Hou C J 2020 Appl. Surf. Sci. 499 143962 Google Scholar
[26]	Widjaja H, Jiang Z T, Altarawneh M, Yin C Y, Goh B M, Mondinos N, Amri A, Dlugogorski B Z 2016 Appl. Surf. Sci. 373 65 Google Scholar
[27]	Robinson J T, Burgess J S, Junkermeier C E, Badescu S C, Reinecke T L, Perkins F K, Zalalutdniov M K, Baldwin J W, Culbertson J C, Sheehan P E, Snow E S 2010 Nano Lett. 10 3001 Google Scholar
[28]	Zbořil R, Karlický F, Bourlinos A B, Steriotis T A, Stubos A K, Georgakilas V, Šafářová K, Jančík D, Trapalis C, Otyepka M 2010 Small 6 2885 Google Scholar
[29]	Samarakoon D K, Chen Z F, Nicolas C, Wang X Q 2011 Small 7 965 Google Scholar
[30]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[31]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[32]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244 Google Scholar
[33]	Lee K, Murray É D, Kong L, Lundqvist B I, Langreth D C 2010 Phys. Rev. B 82 081101 Google Scholar
[34]	Henkelman G, Jónsson H 2000 J. Chem. Phys. 113 9978 Google Scholar
[35]	吴迪, 杨永, 章小峰, 黄贞益, 王昭东 2022 71 086301 Google Scholar Wu D, Yang Y, Zhang X F, Huang Z Y, Wang Z D 2022 Acta Phys. Sin. 71 086301 Google Scholar
[36]	Chronopoulos D D, Bakandritsos A, Pykal M, Zbořil R, Otyepka M 2017 Appl. Mater. Today 9 60
[37]	Li Y F, Pantoja B A, Chen Z F. 2014 J. Chem. Theory. Comput. 10 1265 Google Scholar
[38]	余金中, 王杏华 2001 物理 3 169 Google Scholar Yu J Z, Wang X H 2001 Physics 3 169 Google Scholar
[39]	Deringer V L, Tchougréeff A L, Dronskowski R 2011 J. Phys. Chem. A 115 5461 Google Scholar

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