Citation: XIE Peng-Yang, ZHUANG Gui-Lin, LÜ Yong-An, WANG Jian-Guo, LI Xiao-Nian. Enhanced Bonding between Noble Metal Adatoms and Graphene with Point Defects[J]. Acta Physico-Chimica Sinica, ;2012, 28(02): 331-337. doi: 10.3866/PKU.WHXB201111021 shu

Enhanced Bonding between Noble Metal Adatoms and Graphene with Point Defects

1.
College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, P. R. China

Corresponding author: LI Xiao-Nian,
Received Date: 22 July 2011
Available Online: 2 November 2011
Fund Project: 国家自然科学基金(20906081)资助项目 (20906081)

The adhesion of Ag, Au, and Pt adatoms on pristine graphene and that containing point defects including N-substitution, B-substitution, and a single vacancy, as well as the interfacial properties of these systems, were investigated using density functional theory. The calculations show that Ag and Au cannot bind to pristine graphene. In contrast, B and N-doping increase the interaction between Ag, Au, or Pt metal adatoms and graphene, while a vacancy defect leads to the strong chemisorption of metal adatoms on graphene. Based on electronic structural analysis, N-doping strengthens the covalent bond between Au or Pt and carbon atoms, while B-doping leads to the formation of a chemical bond between Au or Ag and B. The vacancy defect acts as an anchoring site for metal adatoms and increases the bonding between metal adatoms and carbon atoms. Therefore, three types of point defect can effectively enhance the interaction between noble metal adatoms and graphene in the sequence: vacancy defect>>B-doping>N-doping.
- Density functional theory,
- Graphene,
- Au,
- Pt,
- Ag
1. [1]
  (1) Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Gri rieva, I. V.; Firsov, A. A. Science 2004, 306, 666.
2. [2]
  (2) Li, H.; Ma, X. Y.; Dong, J.; Qian,W. P. Anal. Chem. 2009, 81, 8916.
3. [3]
  (3) Li, Y. F.; Zhou, Z.; Shen, P.W.; Chen, Z. F. Acs Nano 2009, 3, 1952.
4. [4]
  (4) Saha, B.; Shindo, S.; Irle, S.; Morokuma, K. Acs Nano 2009, 3, 2241.
5. [5]
  (5) Xu, X. L.; Zhou, G. L.; Li, H. X.; Liu, Q.; Zhang, S.; Kong, J. L. Talanta 2009, 78, 26.
6. [6]
  (6) Yang, Y. H.; Sun, H. J.; Peng, T. J.; Huang, Q. Acta Phys. -Chim. Sin. 2011, 27, 736. [杨勇辉, 孙红娟, 彭同江, 黄桥. 物理化学学报, 2011, 27, 736.]
7. [7]
  (7) Hu, Y. J.; Jin, J.; Zhang, H.;Wu, P.; Cai, C. X. Acta Phys. -Chim. Sin. 2010, 26, 2073. [胡耀娟, 金娟, 张卉, 吴萍, 蔡称心. 物理化学学报, 2010, 26, 2073.]
8. [8]
  (8) Xu, N.; Kong, F. J.;Wang, Y. Z. Acta Phys. -Chim. Sin. 2011, 27, 559. [徐宁, 孔凡杰, 王延宗. 物理化学学报, 2011, 27, 559.]
9. [9]
  (9) Sun, D. L.; Peng, S. L.; Ouyang, J.; Ouyang, F. P. Acta Phys. -Chim. Sin. 2011, 27, 1103. [孙大立, 彭盛霖, 欧阳俊, 欧阳方平. 物理化学学报, 2011, 27, 1103.]
10. [10]
  (10) Zhang, J.; Sasaki, K.; Sutter, E.; Adzic, R. R. Science 2007, 315, 220.
11. [11]
  (11) Yoon, B.; Hakkinen, H.; Landman, U.;Worz, A. S.; Antonietti, J. M.; Abbet, S.; Judai, K.; Heiz, U. Science 2005, 307, 403.
12. [12]
  (12) Matthey, D.;Wang, J. G.;Wendt, S.; Matthiesen, J.; Schaub, R.; Laegsgaard, E.; Hammer, B.; Besenbacher, F. Science 2007, 315, 1692.
13. [13]
  (13) DeVries, G. A.; Brunnbauer, M.; Hu, Y.; Jackson, A. M.; Long, B.; Neltner, B. T.; Uzun, O.;Wunsch, B. H.; Stellacci, F. Science 2007, 315, 358.
14. [14]
  (14) Park, S.; Lee, K. S.; Bozoklu, G.; Cai,W.; Nguyen, S. T.; Ruoff, R. S. Acs Nano 2008, 2, 572
15. [15]
  (15) Lightcap, I. V.; Kosel, T. H.; Kamat, P. V. Nano Lett. 2010, 10, 577.
16. [16]
  (16) Li, B.; Lu, G.; Zhou, X. Z.; Cao, X. H.; Boey, F.; Zhang, H. Langmuir 2009, 25, 10455.
17. [17]
  (17) Klusek, Z.; Dabrowski, P.; Kowalczyk, P.; Kozlowski,W.; Olejniczak,W.; Blake, P.; Szybowicz, M.; Runka, T. Appl. Phys. Lett. 2009, 95, 113114.
18. [18]
  (18) Li, Y. X.;Wei, Z. D.; Zhao, Q. L.; Ding,W.; Zhang, Q.; Chen, S. G. Acta Phys. -Chim. Sin. 2011, 27, 858. [李云霞, 魏子栋, 赵巧玲, 丁炜, 张骞, 陈四国. 物理化学学报, 2011, 27, 858.]
19. [19]
  (19) Wu, X. Q.; Zong, R. L.; Mu, H. J.; Zhu, Y. F. Acta Phys. -Chim. Sin. 2010, 26, 3002. [吴小琴, 宗瑞隆, 牟豪杰, 朱永法. 物理化学学报, 2010, 26, 3002.]
20. [20]
  (20) Wen, Z. L.; Yang, S. D.; Song, Q. J.; Hao, L.; Zhang, X. G. Acta Phys. -Chim. Sin. 2010, 26, 1570. [温祝亮, 杨苏东, 宋启军, 郝亮, 张校刚. 物理化学学报, 2010, 26, 1570.]
21. [21]
  (21) Sutter, P.; Hybertsen, M. S.; Sadowski, J. T.; Sutter, E. Nano Lett. 2009, 9, 2654.
22. [22]
  (22) Xu, C.;Wang, X.; Zhu, J.W. J. Phys. Chem. C 2008, 112, 19841.
23. [23]
  (23) Jasuja, K.; Berry, V. Acs Nano 2009, 3, 2358.
24. [24]
  (24) Fullam, S.; Cottell, D.; Rensmo, H.; Fitzmaurice, D. Adv. Mater. 2000, 12, 1430.
25. [25]
  (25) Carrillo, A.; Swartz, J. A.; Gamba, J. M.; Kane, R. S.; Chakrapani, N.;Wei, B. Q.; Ajayan, P. M. Nano Lett. 2003, 3, 1437.
26. [26]
  (26) Li, J.; Moskovits, M.; Haslett, T. L. Chem. Mater. 1998, 10, 1963.
27. [27]
  (27) Azamian, B. R.; Coleman, K. S.; Davis, J. J.; Hanson, N.; Green, M. L. H. Chem. Commun. 2002, 366.
28. [28]
  (28) Marsh, D. H.; Rance, G. A.; Whitby, R. J.; Giustiniano, F.; Khlobystov, A. N. J. Mater. Chem. 2008, 18, 2249.
29. [29]
  (29) Liu, L.;Wang, T. X.; Li, J. X.; Guo, Z. X.; Dai, L. M.; Zhang, D. Q.; Zhu, D. B. Chem. Phys. Lett. 2003, 367, 747.
30. [30]
  (30) Li, J.; Liu, C. Y. Eur. J. Inorg. Chem. 2010, 8, 1244.
31. [31]
  (31) Pasricha, R.; Gupta, S.; Srivastava, A. K. Small 2009, 5, 2253.
32. [32]
  (32) Shen, J. F.; Shi, M.; Li, N.; Yan, B.; Ma, H.W.; Hu, Y. Z.; Ye, M. X. Nano Res. 2010, 3, 339.
33. [33]
  (33) Wen, Y. Q.; Xing, F. F.; He, S. J.; Song, S. P.;Wang, L. H.; Long, Y. T.; Li, D.; Fan, C. H. Chem. Commun. 2010, 46, 2596.
34. [34]
  (34) Liu, S.;Wang, J. Q.; Zeng, J.; Ou, J. F.; Li, Z. P.; Liu, X. H.; Yang, S. R. J. Power Sources 2010, 195, 4628.
35. [35]
  (35) Liu,W. C.; Lin, H. K.; Chen, Y. L.; Lee, C. Y.; Chiu, H. T. Acs Nano 2010, 4, 4149.
36. [36]
  (36) Kim, Y. K.; Na, H. K.; Min, D. H. Langmuir 2010, 26, 13065.
37. [37]
  (37) Zhang, Y.; Franklin, N.W.; Chen, R. J.; Dai, H. J. Chem. Phys. Lett. 2000, 331, 35.
38. [38]
  (38) Gingery, D.; Buhlmann, P. Carbon 2008, 46, 1966.
39. [39]
  (39) Bittencourt, C.; Felten, A.; Douhard, B.; Ghijsen, J.; Johnson, R. L.; Drube,W.; Pireaux, J. J. Chem. Phys. 2006, 328, 385.
40. [40]
  (40) Wei, D. C.; Liu, Y. Q.;Wang, Y.; Zhang, H. L.; Huang, L. P.; Yu, G. Nano Lett. 2009, 9, 1752.
41. [41]
  (41) Ghosh, K.; Kumar, M.; Maruyama, T.; Ando, Y. J. Mater. Chem. 2010, 20, 4128.
42. [42]
  (42) Liang, Y. X.; Shui, M.; Li, R. S. Acta Phys. -Chim. Sin. 2007, 23, 1647. [梁云霄, 水淼, 李榕生. 物理化学学报, 2007, 23, 1647.]
43. [43]
  (43) Chi, M.; Zhao Y. P. Comp. Mater. Sci. 2009, 46, 1085.
44. [44]
  (44) Kang, J.; Deng, H. X.; Li, S. S.; Li, J. B. J. Phys.: Condens. Matter 2011, 23, 346001.
45. [45]
  (45) Jung, N.; Kim, B.; Crowther, A. C.; Kim, N.; Nuckolls, C.; Brus, L. Acs Nano 2011, 5, 5708.
46. [46]
  (46) Lv, Y. A.; Zhuang, G. L.;Wang, J. G.; Jia, Y. B.; Xie, Q. Phys. Chem. Chem. Phys. 2011, 13, 12472.
47. [47]
  (47) Geng, D. S.; Yang, S. L.; Zhang, Y.; Yang, J. L.; Liu, J.; Li, R. Y.; Sham, T. K.; Sun, X. L.; Ye, S. Y.; Knights, S. Appl. Surf. Sci. 2011, 257, 9193.
48. [48]
  (48) Carlsson, J. M.; Hanke, F.; Linic, S.; Scheffler, M. Phys. Rev. Lett. 2009, 102, 166104.
49. [49]
  (49) Jack, R.; Sen, D.; Buehler, M. J. J. Comput. Theor. Nanos. 2010, 7, 354.
50. [50]
  (50) Palacios, J. J.; Fernandez-Rossier, J.; Brey, L. Phys. Rev. B 2008, 77, 195428.
51. [51]
  (51) Liu, X. M.; Romero, H. E.; Gutierrez, H. R.; Adu, K.; Eklund, P. C. Nano Lett. 2008, 8, 2613.
52. [52]
  (52) Williams, Q. L.; Liu, X.;Walters,W.; Zhou, J. G.; Edwards, T. Y.; Smith, F. L. Appl. Phys. Lett. 2007, 91, 143116.
53. [53]
  (53) Lv, Y. A.; Cui, Y. H.; Xiang, Y. Z.;Wang, J. G.; Li, X. N. Comp. Mater. Sci. 2010, 48, 621.
54. [54]
  (54) Lee, D. H.; Lee,W. J.; Kim, S. O. Nano Lett. 2009, 9, 1427.
55. [55]
  (55) Late, D. J.; Ghosh, A.; Subrahmanyam, K. S.; Panchakarla, L. S.; Krupanidhi, S. B.; Rao, C. N. R. Solid State Commun. 2010, 150, 734.
56. [56]
  (56) Dai, X. Q.; Li, Y. H.; Zhao, J. H.; Tang, Y. N. Acta Phys. -Chim. Sin. 2011, 27, 369. [戴宪起, 李艳慧, 赵建华, 唐亚楠. 物理化学学报, 2011, 27, 369.]
57. [57]
  (57) Hu, L. B.; Hu, X. R.;Wu, X. B.; Du, C. L.; Dai, Y. C.; Deng, J. B. Phys. B-Condens. Matter 2010, 405, 3337.
58. [58]
  (58) Chan, K. T.; Neaton, J. B.; Cohen, M. L. Phys. Rev. B 2008, 77, 235430.
59. [59]
  (59) Boukhvalov, D.W.; Katsnelson, M. I. Appl. Phys. Lett. 2009, 95, 023109.
60. [60]
  (60) Akturk, O. U.; Tomak, M. Phys. Rev. B 2009, 80, 085417
61. [61]
  (61) Valencia, H.; Gil, A.; Frapper, G. J. Phys. Chem. C 2010, 114, 14141.
62. [62]
  (62) Rodriguez-Manzo, J. A.; Cretu, O.; Banhart, F. Acs Nano 2010, 4, 3422.
63. [63]
  (63) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. B 1996, 77, 3865.
64. [64]
  (64) Giannozzi, P.; Baroni, S.; Bonini, N.; et al . J. Phys.: Condens. Matter 2009, 21, 395502.
65. [65]
  (65) Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
66. [66]
  (66) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
67. [67]
  (67) Huang, B. Phys. Lett. A 2011, 375, 845.
68. [68]
  (68) Wang, J. G.; Lv, Y. A.; Li, X. N.; Dong, M. D. J. Phys. Chem. C 2009, 113, 890.
1. [1]
  Zhihuan XU , Qing KANG , Yuzhen LONG , Qian YUAN , Cidong LIU , Xin LI , Genghuai TANG , Yuqing LIAO . Effect of graphene oxide concentration on the electrochemical properties of reduced graphene oxide/ZnS. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1329-1336. doi: 10.11862/CJIC.20230447
2. [2]
  Laiying Zhang , Yaxian Zhu . Exploring the Silver Family. University Chemistry, 2024, 39(9): 1-4. doi: 10.12461/PKU.DXHX202409015
3. [3]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
4. [4]
  Jie XIE , Hongnan XU , Jianfeng LIAO , Ruoyu CHEN , Lin SUN , Zhong JIN . Nitrogen-doped 3D graphene-carbon nanotube network for efficient lithium storage. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1840-1849. doi: 10.11862/CJIC.20240216
5. [5]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
6. [6]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
7. [7]
  Yunting Shang , Yue Dai , Jianxin Zhang , Nan Zhu , Yan Su . Something about RGO (Reduced Graphene Oxide). University Chemistry, 2024, 39(9): 273-278. doi: 10.3866/PKU.DXHX202306050
8. [8]
  Zhuo WANG , Junshan ZHANG , Shaoyan YANG , Lingyan ZHOU , Yedi LI , Yuanpei LAN . Preparation and photocatalytic performance of CeO₂-reduced graphene oxide by thermal decomposition. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1708-1718. doi: 10.11862/CJIC.20240067
9. [9]
  Zhenlin Zhou , Siyuan Chen , Yi Liu , Chengguo Hu , Faqiong Zhao . A New Program of Voltammetry Experiment Teaching Based on Laser-Scribed Graphene Electrode. University Chemistry, 2024, 39(2): 358-370. doi: 10.3866/PKU.DXHX202308049
10. [10]
  Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099
11. [11]
  Hao BAI , Weizhi JI , Jinyan CHEN , Hongji LI , Mingji LI . Preparation of Cu₂O/Cu-vertical graphene microelectrode and detection of uric acid/electroencephalogram. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1309-1319. doi: 10.11862/CJIC.20240001
12. [12]
  Yan LIU , Jiaxin GUO , Song YANG , Shixian XU , Yanyan YANG , Zhongliang YU , Xiaogang HAO . Exclusionary recovery of phosphate anions with low concentration from wastewater using a CoNi-layered double hydroxide/graphene electronically controlled separation film. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1775-1783. doi: 10.11862/CJIC.20240043
13. [13]
  Chunmei GUO , Weihan YIN , Jingyi SHI , Jianhang ZHAO , Ying CHEN , Quli FAN . Facile construction and peroxidase-like activity of single-atom platinum nanozyme. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1633-1639. doi: 10.11862/CJIC.20240162
14. [14]
  Hong LI , Xiaoying DING , Cihang LIU , Jinghan ZHANG , Yanying RAO . Detection of iron and copper ions based on gold nanorod etching colorimetry. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 953-962. doi: 10.11862/CJIC.20230370
15. [15]
  Zian Fang , Qianqian Wen , Yidi Wang , Hongxia Ouyang , Qi Wang , Qiuping Li . The Test Paper for Metal Ion: A Popular Science Experiment Based on Color Aesthetics. University Chemistry, 2024, 39(5): 108-115. doi: 10.3866/PKU.DXHX202310032
16. [16]
  Qijin Mo , Meifang Zhuo , Zhiyi Zhong , Chunfang Gan , Lixia Zhang . Research-Oriented Experimental Teaching in Chemistry Education at Normal University: Taking the Project of Recovering Silver Nitrate from Silver-Containing Waste as an Example. University Chemistry, 2024, 39(6): 201-206. doi: 10.3866/PKU.DXHX202310099
17. [17]
  Yuhao SUN , Qingzhe DONG , Lei ZHAO , Xiaodan JIANG , Hailing GUO , Xianglong MENG , Yongmei GUO . Synthesis and antibacterial properties of silver-loaded sod-based zeolite. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 761-770. doi: 10.11862/CJIC.20230169
18. [18]
  Yongmei Liu , Lisen Sun , Zhen Huang , Tao Tu . Curriculum-Based Ideological and Political Design for the Experiment of Methanol Oxidation to Formaldehyde Catalyzed by Electrolytic Silver. University Chemistry, 2024, 39(2): 67-71. doi: 10.3866/PKU.DXHX202308020
19. [19]
  Yongming Guo , Jie Li , Chaoyong Liu . Green Improvement and Educational Design in the Synthesis and Characterization of Silver Nanoparticles. University Chemistry, 2024, 39(3): 258-265. doi: 10.3866/PKU.DXHX202309057
20. [20]
  Yuanyi Lu , Jun Zhao , Hongshuang Li . Silver-Catalyzed Ring-Opening Minisci Reaction: Developing a Teaching Experiment Suitable for Undergraduates. University Chemistry, 2024, 39(11): 225-231. doi: 10.3866/PKU.DXHX202401088

Get Citation

PDF

XML

Metrics

PDF Downloads(1844)
Abstract views(7059)
HTML views(64)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142