«Previous Article|Table of Contents|Next Article»

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:

2016年02期

Page:

38-

Research Field:

化学

Publishing date:

Info

Title:

A First Principles Study on Au_n-1Ag（n=1-5）ClustersAdsorbed on TiO₂（110）Surface

Author(s):

Yang Guangli; Yue Ruiying; Zhao Jian; Zhu Xiaolei

State Key Laboratory of Materials-Oriented Chemical Engineering，College of Chemistry and Chemical Engineering，Nanjing University of Technology，Nanjing 210009，China

Keywords:

bimetallic clusters; TiO₂ surface; adsorption; DFT; DOS

PACS:

O641.1

DOI:

10.3969/j.issn.1001-4616.2016.02.008

Abstract:

All possible isomers of Au_n-1Ag（n=1-5）supported on TiO₂ surface are optimized and electronic properties of the supported most-stable metal clusters are analyzed based on the first-principles density functional theory. The results show that in the most stable configurations，the metal clusters combine with the two-coordinated oxygen（O_2c）of the TiO₂ surface. The stability of unstable Au₃Ag isomer is significantly improved by supporting it on the TiO₂ surface. Energy analyses demonstrate that the supported Au₃Ag is most stable cluster among the supported Au_n-1Ag（n=1-5）clusters. The analyses of charge and density of state（DOS）reveal that there is obvious charge transfer from metal cluster to substrate after the cluster adsorption on the surface of TiO₂. The TiO₂（110）surfaces don’t have the semiconducting character for TiO₂-Au_n-1Ag（n=4，5）systems. There are weaker interactions and few charge transfer between AuAg/Au2Ag and the TiO₂ surface.

References:

［1］ HOFFMANN M R，MARTIN S T，CHOI W，et al. Environmental applications of semiconductor photocatalysis［J］. Chem Rev，1995，95（1）：69-96.
［2］ FOX M A，DULAY M T. Heterogeneous photocatalysis［J］. Chem Rev，1995，93（1）：341-357
［3］ LINSEBIGLER A L，LU G，YATES J T. Photocatalysis on TiO₂ surfaces：principles，mechanisms，and selected results［J］. Chem Rev，1995，95（3）：735-758.
［4］ HUUSKO J，LANTTO V，TORVELA H. TiO₂ thick-film gas sensors and their suitability for NOx monitoring［J］. Sensor Actuat B-Chem，1993，16（1）：245-248.
［5］ GATES B C. Supported metal clusters：synthesis，structure，and catalysis［J］. Chem Rev，1995，95（3）：511-522.
［6］ HARUTA M. Size- and support-dependency in the catalysis of gold［J］. Catal Today，1997，36（1）：153-166.
［7］ BOCCUZZI F，CHIORINO A. FTIR study of CO oxidation on Au/TiO₂ at 90 K and room temperature. An insight into the nature of the reaction centers［J］. J Phys Chem B，2000，104（23）：5 414-5 416.
［8］ WANG Y J，WANG C Y，WANG S Y. CO adsorption on small Aun（n=1-7）clusters supported on a reduced rutile TiO₂（110）surface：a first-principles study［J］. Chin Phys B，2011，20（3）：036801.
［9］ YANG Z X，WU R Q. Structural and electronic properties of Au on TiO₂（110）［J］. Phys Rev B，2000，61（20）：14 066-14 071.
［10］ MAZHEIKA A S，BREDOW T，MATULIS V E. Theoretical study of adsorption of Ag clusters on the anatase TiO₂（100）surface［J］. J Phys Chem C，2011，115（35）：17 368-17 377.
［11］ MAZHEIKA A S，MATULIS V E，IVASHKEVICH O A. Quantum chemical study of adsorption of Ag₂，Ag4 and Ag8 on stoichiometric TiO₂（110）surface［J］. J Mol Struc-Theochem，2010，942：47-54.
［12］ YANG C T，BALAKRISHNAN N，BHETHANABOTLA V R. Interplay between subnanometer Ag and Pt clusters and anatase TiO₂（101）surface：implications for catalysis and photocatalysis［J］. J Phys Chem C，2014，118（90）：4 702-4 714.
［13］ LIU H，KOZLOV A I，KOZLOVA A P，et al. Active oxygen species and mechanism for low-temperature CO oxidation reaction on a TiO₂-supported Au catalyst prepared from Au（PPh3）（NO3）and As-precipitated titanium hydroxide［J］. J Catal，1999，185（2）：252-264.
［14］ IIZUKA1 Y，KAWAMOTO1 A，AKITA K，et al. Effect of impurity and pretreatment conditions on the catalytic activity of Au powder for CO oxidation［J］.Catal Lett，2004，97（3）：203-208.
［15］ LIU J H，WANG A Q，CHI Y S，et al. Synergistic effect in an Au-Ag alloy nanocatalyst：CO oxidation［J］. J Phys Chem B，2005，109（1）：40-43.
［16］ KOHN W，SHAM L J. Self-consistent equations including exchange and correlation effects［J］. Phys Rev，1965，140（4）：1?133-1 138.
［17］ PERDEW J P，BURKE K，ERNZERHOF M. Generalized gradient approximation made simple［J］. Phys Rev Lett，1996，77（18）：3 865-3 868.
［18］ GIANNOZZI P，BARONI S，BONINI N，et al. QUANTUM ESPRESSO：a modular and open-source software project for quantum simulations of materials［J］. Journal of physics：condensed matter，2009，21（39）：395 502.
［19］ LEE H M，GE M，SAHU B R. Geometrical and electronic structures of gold，silver，and gold-silver binary clusters：origins of ductility of gold and gold-silver alloy formation［J］. J Phys Chem B，2003，107（37）：9 994-10 005.
［20］ BISHEA G A，MORSE M D. Spectroscopic studies of jetcooled AgAu and Au2［J］. J Chem Phys，1991，95（8）：5 645-5 659.

Memo

Memo:

-

Common functions

Last Update: 2016-06-30