Density Functional Theory Study on the Metal–Support Interaction between Ru Cluster and Anatase TiO2(101) Surface

The Journal of Physical Chemistry C ◽

10.1021/jp409627p ◽

2014 ◽

Vol 118 (7) ◽

pp. 3514-3522 ◽

Author(s):

Shi-Tong Zhang ◽

Chang-Ming Li ◽

Hong Yan ◽

Min Wei ◽

David G. Evans ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Anatase Tio2 ◽

Density Functional Theory Study ◽

Functional Theory ◽

Support Interaction ◽

Metal Support Interaction ◽

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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 ◽

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 ◽

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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density functional theory and kinetic Monte Carlo simulation study the strong metal–support interaction of dry reforming of methane reaction over Ni based catalysts

Chinese Journal of Chemical Engineering ◽

10.1016/j.cjche.2020.05.009 ◽

2020 ◽

Author(s):

Xueyan Zou ◽

Xiaodong Li ◽

Xiaoyu Gao ◽

Zhihua Gao ◽

Zhijun Zuo ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Dry Reforming ◽

Dry Reforming Of Methane ◽

Monte Carlo Simulation Study ◽

Functional Theory ◽

Support Interaction ◽

Metal Support Interaction ◽

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Density Functional Theory (DFT) and Experimental Evidences of Metal–Support Interaction in Platinum Nanoparticles Supported on Nitrogen- and Sulfur-Doped Mesoporous Carbons: Synthesis, Activity, and Stability

ACS Catalysis ◽

10.1021/acscatal.7b03942 ◽

2018 ◽

Vol 8 (2) ◽

pp. 1122-1137 ◽

Author(s):

Valentina Perazzolo ◽

Riccardo Brandiele ◽

Christian Durante ◽

Mirco Zerbetto ◽

Valerio Causin ◽

...

Keyword(s):

Density Functional Theory ◽

Platinum Nanoparticles ◽

Density Functional ◽

Mesoporous Carbons ◽

Functional Theory ◽

Support Interaction ◽

Metal Support Interaction ◽

Metal Support ◽

Synthesis Activity

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Effect of the Metal–Support Interaction on the Adsorption of NO on Pd4/γ-Al2O3: A Density Functional Theory and Natural Bond Orbital Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b03315 ◽

2017 ◽

Vol 121 (26) ◽

pp. 14147-14155 ◽

Author(s):

Letícia M. Prates ◽

Glaucio B. Ferreira ◽

José W. de M. Carneiro ◽

Wagner B. de Almeida ◽

Maurício T. de M. Cruz

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Natural Bond Orbital ◽

Functional Theory ◽

Support Interaction ◽

Orbital Study ◽

Metal Support Interaction ◽

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Fine-tuning inverse metal-support interaction boosts electrochemical transformation of methanol into formaldehyde based on density functional theory

Chinese Chemical Letters ◽

10.1016/j.cclet.2020.12.057 ◽

2021 ◽

Author(s):

Wenjuan Yang ◽

Junjun Li ◽

Xiaoya Cui ◽

Chenhuai Yang ◽

Yiting Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Fine Tuning ◽

Functional Theory ◽

Support Interaction ◽

Metal Support Interaction ◽

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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 ◽

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 ◽

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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 ◽

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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Water-Hydrogen-Polaron Coupling at Anatase TiO2(101) Surfaces: A Hybrid Density Functional Theory Study

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.0c00917 ◽

2020 ◽

Vol 11 (11) ◽

pp. 4317-4325 ◽

Author(s):

Ya-Nan Zhu ◽

Gilberto Teobaldi ◽

Li-Min Liu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Anatase Tio2 ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hybrid Density Functional ◽

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Adsorption of 2-propanol on anatase TiO2 (101) and (001) surfaces: A density functional theory study

Surface Science ◽

10.1016/j.susc.2013.05.005 ◽

2013 ◽

Vol 616 ◽

pp. 76-84 ◽

Author(s):

Feng Hui Tian ◽

Xiaobin Wang ◽

Wenwen Zhao ◽

Linghuan Zhao ◽

Tianshu Chu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Anatase Tio2 ◽

Density Functional Theory Study ◽

Functional Theory

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Mechanism of the Cyclo-Oligomerisation of C2H2on Anatase TiO2(101) and (001) Surfaces and Their Reduction: An Electron Paramagnetic Resonance and Density Functional Theory Study

ChemPlusChem ◽

10.1002/cplu.201500383 ◽

2015 ◽

Vol 81 (1) ◽

pp. 64-72 ◽

Author(s):

Hsin-Yi Tiffany Chen ◽

Stefano Livraghi ◽

Elio Giamello ◽

Gianfranco Pacchioni

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Density Functional ◽

Anatase Tio2 ◽

Density Functional Theory Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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