Adsorption of AuxCuy (x + y = 1, 2, 3) nanoclusters on the anatase TiO2(101) surface and their catalytic activity: a density functional theory study

The adsorption of AuxCuy (x + y = 1, 2, 3) nanoclusters on the anatase TiO2(101) surface were studied in detail using density functional theory. The introduction of Cu atoms in Au clusters not only significantly reduces the cost, but also changes the catalytic process of Au/TiO2, which may be helpful to some catalytic reactions.

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Facet-Dependent Catalytic Activity of Anatase TiO2 for the Selective Catalytic Reduction of NO with NH3: A Dispersion-Corrected Density Functional Theory Study

Applied Catalysis A General ◽

10.1016/j.apcata.2021.118250 ◽

2021 ◽

pp. 118250

Author(s):

Anchalee Junkaew ◽

Masahiro Ehara ◽

Lei Huang ◽

Supawadee Namuangruk

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Selective Catalytic Reduction ◽

Density Functional ◽

Catalytic Reduction ◽

Anatase Tio2 ◽

Density Functional Theory Study ◽

Functional Theory ◽

Reduction Of No

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Role of the Support Effects on the Catalytic Activity of Gold Clusters: A Density Functional Theory Study

Catalysts ◽

10.3390/catal1010018 ◽

2011 ◽

Vol 1 (1) ◽

pp. 18-39 ◽

Cited By ~ 33

Author(s):

Min Gao ◽

Andrey Lyalin ◽

Tetsuya Taketsugu

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory ◽

Support Effects

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Oxygen reduction reaction mechanism on P, N co-doped graphene: a density functional theory study

New Journal of Chemistry ◽

10.1039/c9nj04808a ◽

2019 ◽

Vol 43 (48) ◽

pp. 19308-19317 ◽

Cited By ~ 5

Author(s):

Zhao Liang ◽

Chao Liu ◽

Mingwei Chen ◽

Xiaopeng Qi ◽

Pramod Kumar U. ◽

...

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Reaction Mechanism ◽

Dft Calculations ◽

Density Functional ◽

Reduction Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Doped Graphene ◽

Co Doped

DFT calculations confirmed that the P–N coupled site changed the ORR pathway and improved the catalytic activity compared with single doping.

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Density functional theory study of adsorption geometries and electronic structures of azo-dye-based molecules on anatase TiO2 surface for dye-sensitized solar cell applications

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2017.06.002 ◽

2017 ◽

Vol 76 ◽

pp. 551-561 ◽

Cited By ~ 17

Author(s):

Pongthep Prajongtat ◽

Songwut Suramitr ◽

Somkiat Nokbin ◽

Koichi Nakajima ◽

Koichiro Mitsuke ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structures ◽

Azo Dye ◽

Density Functional ◽

Anatase Tio2 ◽

Dye Sensitized Solar Cell ◽

Tio2 Surface ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dye Sensitized

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Insight into thiophene hydrodesulfurization on clean and S-modified MoP(010): a periodic density functional theory study

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01859b ◽

2017 ◽

Vol 19 (26) ◽

pp. 17449-17460 ◽

Cited By ~ 8

Author(s):

Guixia Li ◽

Lianming Zhao ◽

Houyu Zhu ◽

Xiuping Liu ◽

Huifang Ma ◽

...

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Energy Barrier ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Promotion Effect ◽

Thiophene Hydrodesulfurization ◽

Bond Scission ◽

Insight Into

Surface S shows a promotion effect on the HDS catalytic activity of MoP(010) by lowering the C–S bond scission energy barrier.

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Density Functional Theory Study of Formic Acid Adsorption on Anatase TiO2(001): Geometries, Energetics, and Effects of Coverage, Hydration, and Reconstruction

The Journal of Physical Chemistry B ◽

10.1021/jp056572t ◽

2006 ◽

Vol 110 (6) ◽

pp. 2804-2811 ◽

Cited By ~ 181

Author(s):

Xue-Qing Gong ◽

Annabella Selloni ◽

Andrea Vittadini

Keyword(s):

Density Functional Theory ◽

Formic Acid ◽

Density Functional ◽

Anatase Tio2 ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study on the metal–support interaction between a Au9 cluster and an anatase TiO2(001) surface

Physical Chemistry Chemical Physics ◽

10.1039/c7cp03796a ◽

2017 ◽

Vol 19 (33) ◽

pp. 22069-22077 ◽

Cited By ~ 12

Author(s):

Zong-You Jiang ◽

Zong-Yan Zhao

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Anatase Tio2 ◽

Density Functional Theory Study ◽

Functional Theory ◽

Adsorption Sites ◽

Support Interaction ◽

Metal Support Interaction ◽

Metal Support

The microstructure and electronic structure of three different Au9 isomers loaded on anatase TiO2(001) surface were studied. The adsorption energy of Au9 2D configuration is larger than that of 3D configuration, owing to the stronger interactions with more adsorption sites.

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