Structure and Electronic Properties of Small Silver–Gold Clusters on Titania Photocatalysts for H2O2 Production: An Investigation with Density Functional Theory

Elham Moharramzadeh Goliaei; Nicola Seriani

doi:10.1021/acs.jpcc.8b09300

Structure and Electronic Properties of Small Silver–Gold Clusters on Titania Photocatalysts for H2O2 Production: An Investigation with Density Functional Theory

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b09300 ◽

2019 ◽

Vol 123 (5) ◽

pp. 2855-2863 ◽

Cited By ~ 7

Author(s):

Elham Moharramzadeh Goliaei ◽

Nicola Seriani

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Gold Clusters ◽

H2o2 Production ◽

Functional Theory

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Density-functional theory study of the geometries, stabilities, and electronic properties of AunRb (n = 1–10) clusters: comparison with pure gold clusters

Molecular Physics ◽

10.1080/00268976.2011.635160 ◽

2012 ◽

Vol 110 (2) ◽

pp. 95-111 ◽

Cited By ~ 4

Author(s):

Yan-Fei Hu ◽

Gang Jiang ◽

Da-Qiao Meng

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Gold Clusters ◽

Pure Gold ◽

Density Functional Theory Study ◽

Functional Theory

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Geometries, Stabilities, and Electronic Properties of Small Anion Mg-Doped Gold Clusters: A Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp104206m ◽

2010 ◽

Vol 114 (43) ◽

pp. 11691-11698 ◽

Cited By ~ 16

Author(s):

Yan-Fang Li ◽

Xiao-Yu Kuang ◽

Su-Juan Wang ◽

Ya-Ru Zhao

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory ◽

Mg Doped

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Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study

Chinese Physics B ◽

10.1088/1674-1056/20/6/063601 ◽

2011 ◽

Vol 20 (6) ◽

pp. 063601 ◽

Cited By ~ 9

Author(s):

Dong-Dong Chen ◽

Xiao-Yu Kuang ◽

Ya-Ru Zhao ◽

Peng Shao ◽

Yan-Fang Li

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory

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Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp2042153 ◽

2011 ◽

Vol 115 (33) ◽

pp. 9273-9281 ◽

Cited By ~ 39

Author(s):

Lu Cheng ◽

Kuang Xiao-Yu ◽

Lu Zhi-Wen ◽

Mao Ai-Jie ◽

Ma Yan-Ming

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory

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Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework

Theoretical Chemistry Accounts ◽

10.1007/s00214-021-02772-7 ◽

2021 ◽

Vol 140 (5) ◽

Author(s):

Prabhat Ranjan ◽

Shayeri Das ◽

Poonam Yadav ◽

Hiteshi Tandon ◽

Shalini Chaudhary ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Functional Theory ◽

Theory Framework

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Ni-doping effects on the c-BN structural and electronic properties from density functional theory calculations

Journal of Physics Conference Series ◽

10.1088/1742-6596/1951/1/012010 ◽

2021 ◽

Vol 1951 (1) ◽

pp. 012010

Author(s):

M R Ramadhan ◽

M Z Piliang

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Ni Doping ◽

Functional Theory ◽

Doping Effects ◽

Structural And Electronic Properties

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Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05642a ◽

2021 ◽

Author(s):

Wei-Feng Xie ◽

Hao-Ran Zhu ◽

Shi-Hao Wei

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Inverse Design ◽

Functional Theory ◽

First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

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Structural and electronic properties of AlY (Y B, N, O) dual-doped twin graphene: A density functional theory study

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2021.114619 ◽

2021 ◽

Vol 128 ◽

pp. 114619

Author(s):

Bing-Yi Yu ◽

You Xie ◽

Xiu Wu ◽

Yue Gao ◽

Su-Fang Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Electronic Properties

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Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and GW Approaches

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00293 ◽

2021 ◽

Author(s):

Valentin Diez-Cabanes ◽

Ángel Morales-García ◽

Francesc Illas ◽

Mariachiara Pastore

Keyword(s):

Density Functional Theory ◽

Tungsten Oxide ◽

Electronic Properties ◽

Density Functional ◽

Oxide Nanoparticles ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Tungsten Oxide Nanoparticles

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Spondias mombin L. as a green corrosion inhibitor for aluminium in sulphuric acid: Correlation between inhibitive effect and electronic properties of extracts major constituents using density functional theory

Arabian Journal of Chemistry ◽

10.1016/j.arabjc.2010.09.002 ◽

2012 ◽

Vol 5 (3) ◽

pp. 361-373 ◽

Cited By ~ 52

Author(s):

N.O. Obi-Egbedi ◽

I.B. Obot ◽

S.A. Umoren

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Corrosion Inhibitor ◽

Sulphuric Acid ◽

Density Functional ◽

Functional Theory ◽

Spondias Mombin ◽

Green Corrosion Inhibitor

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