Citation: MI Chuan-Tong, LIU Guo-Ping, WANG Jia-Jia, GUO Xin-Li, WU San-Xie, YU Jin. First-Principles Calculations of the Adsorption of Au, Ag and Cu Atoms on Defected Graphene[J]. Acta Physico-Chimica Sinica, ;2014, 30(7): 1230-1238. doi: 10.3866/PKU.WHXB201405201 shu

First-Principles Calculations of the Adsorption of Au, Ag and Cu Atoms on Defected Graphene

MI Chuan-Tong ^1,2 ,
LIU Guo-Ping ^1,2 ,
WANG Jia-Jia ^1,2 ,
GUO Xin-Li ^1,2 ,
WU San-Xie ³ ,
YU Jin ^1,2,

1.
1. School of Materials Science and Engineering, Southeast University, Nanjing 211189, P. R. China;
2. Jiangsu Key Laboratory of Advanced Metallic Materials, Southeast University, Nanjing 211189, P. R. China;
3. School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, P. R. China

Received Date: 5 March 2014
Available Online: 20 May 2014
Fund Project:

The adsorption of Au, Ag and Cu atoms on either one side or both sides of defected graphene were studied based on first-principles, using density functional theory (DFT), and the adsorption energies as well as the magnetic, charge transfer and electronic structures of the systems were calculated and analyzed. Compared with perfect graphene, the adsorption energies of Au, Ag, and Cu atoms on defected graphene were found to increase by more than 2 eV, demonstrating that the metal atoms are more easily absorbed at defect locations. Analysis of the electronic structures and charge density differences of these adsorption systems showed that chemisorption takes place between the Au, Ag, and Cu atoms and vacancy defects. The magnetic property results indicated that each of these three adsorption systems are magnetic. In the case of single-sided adsorption, the magnetic moments are approximately 1μ_B, while for double-sided adsorption, the magnetic moments are about 2μ_B.
- Defected graphene,
- Adsorption energy,
- Magnetism,
- Electronic structure,
- First-principles
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. doi: 10.1126/science.1102896
2. [2]
  (2) Liu,W. H.; Dang, T.; Xiao, Z. H.; Li, X.; Zhu, C. C.;Wang, X. L. Carbon 2011, 49, 884. doi: 10.1016/j.carbon.2010.10.049
3. [3]
  (3) Yazyev, O. V.; Katsnelson, M. I. Phys. Rev. Lett. 2008, 100, 047209. doi: 10.1103/PhysRevLett.100.047209
4. [4]
  (4) Coey, J. M. D.; Venkatesan, M.; Fitzgerald, C. B.; Douvalis, A. P.; Sanders, I. S. Nature 2002, 420, 156. doi: 10.1038/ nature01100
5. [5]
  (5) Lehtinen, P. O.; Foster, A. S.; Ma, Y. C.; Krasheninnikov, A. V.; Nieminen, R. M. Phys. Rev. Lett. 2004, 93, 187202. doi: 10.1103/PhysRevLett.93.187202
6. [6]
  (6) Kusakabe, K.; Maruyama, M. Phys. Rev. B 2003, 67, 092406. doi: 10.1103/PhysRevB.67.092406
7. [7]
  (7) Duplock, E. J.; Scheffler, M.; Lindan, P. J. D. Phys. Rev. Lett. 2004, 92, 225502. doi: 10.1103/PhysRevLett.92.225502
8. [8]
  (8) 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.]
9. [9]
  (9) Chen, J. H.; Cullen,W. G.; Jang, C.; Fuhrer, M. S.;Williams, E. D. Phys. Rev. Lett. 2009, 102, 236805. doi: 10.1103/ PhysRevLett.102.236805
10. [10]
  (10) Chen, J. H.; Li, L.; Cullen,W. G.;Williams, E. D.; Fuhrer, M. S. Nat. Phys. 2011, 7, 535. doi: 10.1038/nphys1962
11. [11]
  (11) Johll, H.; Kang, H. C. Phys. Rev. B 2009, 79, 245416. doi: 10.1103/PhysRevB.79.245416
12. [12]
  (12) Srivastava, M. K.;Wang, Y.; Kemper, A. F.; Cheng, H. P. Phys. Rev. B 2012, 85, 165444. doi: 10.1103/PhysRevB.85.165444
13. [13]
  (13) Porter, C. D.; Stroud, D. Phys. Rev. B 2012, 85, 235452. doi: 10.1103/PhysRevB.85.235452
14. [14]
  (14) Chan, K. T.; Neaton, J. B.; Cohen, M. L. Phys. Rev. B 2012, 85, 235452. doi: 10.1103/PhysRevB.85.235452
15. [15]
  (15) Fampiou, I.; Ramasubramaniam, A. J. Phys. Chem. C 2012, 116, 6543. doi: 10.1021/jp301814u
16. [16]
  (16) Valencia, H.; Gil, A.; Frapper, G. J. Phys. Chem. C 2010, 114, 14141. doi: 10.1021/jp103445v
17. [17]
  (17) Liu, X.; Meng, C.; Han, Y. J. Phys. Chem. C 2013, 117, 1350. doi: 10.1021/jp3090952
18. [18]
  (18) Sun, J. P.; Miao, Y. M.; Cao, X. C. Acta Phys. Sin. 2013, 62, 036301. [孙建平, 缪应蒙, 曹相春. 物理学报, 2013, 62, 036301.]
19. [19]
  (19) Amft, M.; Lebegue, S.; Eriksson, O.; Skorodumova, N. V. J. Phys: Condes. Matter 2011, 23, 395001. doi: 10.1088/0953-8984/23/39/395001
20. [20]
  (20) Gan, Y. J.; Sun, L. T.; Banhart, F. Small 2008, 5, 587.
21. [21]
  (21) Yin, H. J.; Tang, H. J.;Wang, D.; Gao, Y.; Tang, Z. Y. J. Am. Chem. Soc. 2012, 6, 8288.
22. [22]
  (22) Hafner, J. J. Comput. Chem. 2008, 29, 2044. doi: 10.1002/jcc.21057
23. [23]
  (23) Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169. doi: 10.1103/PhysRevB.54.11169
24. [24]
  (24) Torrent, M.; Jollet, F.; Bottin, F. Comput. Mater. Sci. 2008, 42, 337. doi: 10.1016/j.commatsci.2007.07.020
25. [25]
  (25) Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
26. [26]
  (26) Grimme, S. J. Comput. Chem. 2006, 27, 1787.
27. [27]
  (27) Sawiska, J.; Dabrowski, P.; Zasada, I. Phys. Rev. B 2011, 83, 245429. doi: 10.1103/PhysRevB.83.245429
28. [28]
  (28) Henkelman, G.; Arnaldsson, A.; Jonsson, H. Comput. Mater. Sci. 2006, 36, 354. doi: 10.1016/j.commatsci.2005.04.010
1. [1]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
2. [2]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114
3. [3]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
4. [4]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
5. [5]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
6. [6]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
7. [7]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
8. [8]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
9. [9]
  Tianqi Bai , Kun Huang , Fachen Liu , Ruochen Shi , Wencai Ren , Songfeng Pei , Peng Gao , Zhongfan Liu . 石墨烯厚膜热扩散系数与微观结构的关系. Acta Physico-Chimica Sinica, 2025, 41(3): 2404024-. doi: 10.3866/PKU.WHXB202404024
10. [10]
  Jia Zhou , Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004
11. [11]
  Qianqian Zhong , Yucui Hao , Guotao Yu , Lijuan Zhao , Jingfu Wang , Jian Liu , Xiaohua Ren . Comprehensive Experimental Design for the Preparation of the Magnetic Adsorbent Based on Enteromorpha Prolifera and Its Utilization in the Purification of Heavy Metal Ions Wastewater. University Chemistry, 2024, 39(8): 184-190. doi: 10.3866/PKU.DXHX202312013
12. [12]
  Ning LI , Siyu DU , Xueyi WANG , Hui YANG , Tao ZHOU , Zhimin GUAN , Peng FEI , Hongfang MA , Shang JIANG . Preparation and efficient catalysis for olefins epoxidation of a polyoxovanadate-based hybrid. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 799-808. doi: 10.11862/CJIC.20230372
13. [13]
  Yueyue WEI , Xuehua SUN , Hongmei CHAI , Wanqiao BAI , Yixia REN , Loujun GAO , Gangqiang ZHANG , Jun ZHANG . Two Ln-Co (Ln=Eu, Sm) metal-organic frameworks: Structures, magnetism, and fluorescent sensing sulfasalazine and glutaraldehyde. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2475-2485. doi: 10.11862/CJIC.20240193
14. [14]
  Xiaxia LIU , Xiaofang MA , Luxia GUO , Xianda HAN , Sisi FENG . Structure and magnetic properties of Mn(Ⅱ) coordination polymers regulated by N-auxiliary ligands. Chinese Journal of Inorganic Chemistry, 2025, 41(3): 587-596. doi: 10.11862/CJIC.20240269
15. [15]
  Yinling HOU , Jia JI , Hong YU , Xiaoyun BIAN , Xiaofen GUAN , Jing QIU , Shuyi REN , Ming FANG . A rhombic Dy₄-based complex showing remarkable single-molecule magnet behavior. Chinese Journal of Inorganic Chemistry, 2025, 41(3): 605-612. doi: 10.11862/CJIC.20240251
16. [16]
  Jiali CHEN , Guoxiang ZHAO , Yayu YAN , Wanting XIA , Qiaohong LI , Jian ZHANG . Machine learning exploring the adsorption of electronic gases on zeolite molecular sieves. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 155-164. doi: 10.11862/CJIC.20240408
17. [17]
  Junjie Zhang , Yue Wang , Qiuhan Wu , Ruquan Shen , Han Liu , Xinhua Duan . Preparation and Selective Separation of Lightweight Magnetic Molecularly Imprinted Polymers for Trace Tetracycline Detection in Milk. University Chemistry, 2024, 39(5): 251-257. doi: 10.3866/PKU.DXHX202311084
18. [18]
  Peng XU , Shasha WANG , Nannan CHEN , Ao WANG , Dongmei YU . Preparation of three-layer magnetic composite Fe₃O₄@polyacrylic acid@ZiF-8 for efficient removal of malachite green in water. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 544-554. doi: 10.11862/CJIC.20230239
19. [19]
  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
20. [20]
  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

Get Citation

PDF

XML

Metrics

PDF Downloads(690)
Abstract views(793)
HTML views(14)

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