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]
  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
5. [5]
  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
6. [6]
  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
7. [7]
  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
8. [8]
  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
9. [9]
  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
10. [10]
  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
11. [11]
  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
12. [12]
  Jizhou Liu , Chenbin Ai , Chenrui Hu , Bei Cheng , Jianjun Zhang . 六氯锡酸铵促进钙钛矿太阳能电池界面电子转移及其飞秒瞬态吸收光谱研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2402006-. doi: 10.3866/PKU.WHXB202402006
13. [13]
  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
14. [14]
  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
15. [15]
  Xinyu Yin , Haiyang Shi , Yu Wang , Xuefei Wang , Ping Wang , Huogen Yu . Spontaneously Improved Adsorption of H₂O and Its Intermediates on Electron-Deficient Mn^(3+δ)+ for Efficient Photocatalytic H₂O₂ Production. Acta Physico-Chimica Sinica, 2024, 40(10): 2312007-. doi: 10.3866/PKU.WHXB202312007
16. [16]
  Jinfu Ma , Hui Lu , Jiandong Wu , Zhongli Zou . Teaching Design of Electrochemical Principles Course Based on “Cognitive Laws”: Kinetics of Electron Transfer Steps. University Chemistry, 2024, 39(3): 174-177. doi: 10.3866/PKU.DXHX202309052
17. [17]
  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
18. [18]
  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
19. [19]
  Siyi ZHONG , Xiaowen LIN , Jiaxin LIU , Ruyi WANG , Tao LIANG , Zhengfeng DENG , Ao ZHONG , Cuiping HAN . Targeting imaging and detection of ovarian cancer cells based on fluorescent magnetic carbon dots. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1483-1490. doi: 10.11862/CJIC.20240093
20. [20]
  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

Get Citation

PDF

XML

Metrics

PDF Downloads(690)
Abstract views(743)
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