Improving the Adsorption of Au Atoms and Nanoparticles on Graphite via Li Intercalation
作者： Andrew J. Logsdail , Roy. L. Johnston , Jaakko Akola
DOI: 10.1021/JP405670V
关键词:
摘要: Supported nanoclusters have an important future in chemical processes such as catalysis. However, to optimize the properties of supported nanoclusters, attention must be paid electronic both adsorbate and substrate materials. Highly ordered pyrolytic graphite is commonly used a for Au nanoclusters; however, cluster functionality mobility problem on this inert surface. Therefore, we designed model Li-doped investigated adsorbed atoms material using density functional theory (DFT). We find that increasing concentration Li results improved adsorption Au16 onto surface, with energies up 0.96 1.50 eV, respectively, when Perdew, Burke, Ernzerhof (PBE) exchange-correlation functional. In case nanocluster, charge transfer >1 e computed, which should make supporte...
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sci-hub.se 参考文章(53)
Bokwon Yoon, Hannu Häkkinen, Uzi Landman, Anke S Wörz, Jean-Marie Antonietti, Stéphane Abbet, Ken Judai, Ueli Heiz, Charging effects on bonding and catalyzed oxidation of CO on Au8 clusters on MgO. Science. ,vol. 307, pp. 403- 407 ,(2005) , 10.1126/SCIENCE.1104168
K. Rytkönen, J. Akola, M. Manninen, Density functional study of alkali-metal atoms and monolayers on graphite (0001) Physical Review B. ,vol. 75, pp. 075401- ,(2007) , 10.1103/PHYSREVB.75.075401
M. Di Vece, S. Palomba, R. E. Palmer, Pinning of size-selected gold and nickel nanoclusters on graphite Physical Review B. ,vol. 72, pp. 073407- ,(2005) , 10.1103/PHYSREVB.72.073407
N.A.W. Holzwarth, S. Rabii, Energy band structure of lithium—graphite intercalation compound Materials Science and Engineering. ,vol. 31, pp. 195- 200 ,(1977) , 10.1016/0025-5416(77)90035-0
Jinlan Wang, Guanghou Wang, Jijun Zhao, Density-functional study of Au n ( n = 2 – 2 0 ) clusters: Lowest-energy structures and electronic properties Physical Review B. ,vol. 66, pp. 035418- ,(2002) , 10.1103/PHYSREVB.66.035418
R. E. Palmer, S. Pratontep, H. -G. Boyen, Nanostructured surfaces from size-selected clusters. Nature Materials. ,vol. 2, pp. 443- 448 ,(2003) , 10.1038/NMAT897
Xiao Lin, Niklas Nilius, Martin Sterrer, Pekka Koskinen, Hannu Häkkinen, Hans-Joachim Freund, Characterizing low-coordinated atoms at the periphery of MgO-supported Au islands using scanning tunneling microscopy and electronic structure calculations Physical Review B. ,vol. 81, pp. 153406-1- 153406-4 ,(2010) , 10.1103/PHYSREVB.81.153406
Wenjing Hong, Hua Bai, Yuxi Xu, Zhiyi Yao, Zhongze Gu, Gaoquan Shi, Preparation of Gold Nanoparticle/Graphene Composites with Controlled Weight Contents and Their Application in Biosensors Journal of Physical Chemistry C. ,vol. 114, pp. 1822- 1826 ,(2010) , 10.1021/JP9101724
Z. W. Wang, R. E. Palmer, Direct atomic imaging and dynamical fluctuations of the tetrahedral Au20 cluster Nanoscale. ,vol. 4, pp. 4947- 4949 ,(2012) , 10.1039/C2NR31071F
Z. Y. Li, N. P. Young, M. Di Vece, S. Palomba, R. E. Palmer, A. L. Bleloch, B. C. Curley, R. L. Johnston, J. Jiang, J. Yuan, Three-dimensional atomic-scale structure of size-selected gold nanoclusters Nature. ,vol. 451, pp. 46- 48 ,(2008) , 10.1038/NATURE06470