Effect of Water Adsorption on the Interfacial Structure and Band Edge Alignment of Anatase TiO2(001)/Water by First-Principles Molecular Dynamics

Fengshuang Han; Zhaohui Zhou; Zhenxiong Huang; Mingtao Li; Liejin Guo

doi:10.1021/acs.jpcc.8b09191

Effect of Water Adsorption on the Interfacial Structure and Band Edge Alignment of Anatase TiO2(001)/Water by First-Principles Molecular Dynamics

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b09191 ◽

2018 ◽

Vol 122 (47) ◽

pp. 26965-26973 ◽

Cited By ~ 7

Author(s):

Fengshuang Han ◽

Zhaohui Zhou ◽

Zhenxiong Huang ◽

Mingtao Li ◽

Liejin Guo

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Water Adsorption ◽

Anatase Tio2 ◽

Interfacial Structure ◽

Band Edge ◽

Effect Of Water ◽

First Principles Molecular Dynamics

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Photoinduced Superhydrophilicity of Anatase TiO2 Surface Uncovered by First-Principles Molecular Dynamics

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.0c02219 ◽

2020 ◽

Vol 11 (18) ◽

pp. 7590-7594 ◽

Cited By ~ 1

Author(s):

Fengshuang Han ◽

Liya Zhu ◽

Zhenxiong Huang ◽

Zhaohui Zhou

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Anatase Tio2 ◽

Tio2 Surface ◽

First Principles Molecular Dynamics

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Hydroxide Ions at the Water/Anatase TiO2(101) Interface: Structure and Electronic States from First Principles Molecular Dynamics

Langmuir ◽

10.1021/la100672f ◽

2010 ◽

Vol 26 (13) ◽

pp. 11518-11525 ◽

Cited By ~ 64

Author(s):

Hongzhi Cheng ◽

Annabella Selloni

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Electronic States ◽

Interface Structure ◽

Anatase Tio2 ◽

First Principles Molecular Dynamics

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A Study on Electrochemical Machining Method in Ultrapure Water-First-Principles Molecular-Dynamics Simulations of Etching Process on Al(001) Cathode Surface-

Journal of the Japan Society for Precision Engineering ◽

10.2493/jjspe.69.1332 ◽

2003 ◽

Vol 69 (9) ◽

pp. 1332-1336

Author(s):

Hidekazu GOTO ◽

Kikuji HIROSE ◽

Yasushi TOMA ◽

Itsuki KOBATA ◽

Takashi INADA ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Cathode Surface ◽

Electrochemical Machining ◽

Etching Process ◽

Ultrapure Water ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Thermal conductivity and transport modes in glassy GeTe4 by first-principles molecular dynamics

Physical Review Materials ◽

10.1103/physrevmaterials.3.105401 ◽

2019 ◽

Vol 3 (10) ◽

Cited By ~ 1

Author(s):

Thuy-Quynh Duong ◽

Carlo Massobrio ◽

Guido Ori ◽

Mauro Boero ◽

Evelyne Martin

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

First Principles ◽

Transport Modes ◽

First Principles Molecular Dynamics

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Dynamics of an atomic switch computed by first-principles molecular dynamics

Physical Review B ◽

10.1103/physrevb.52.5243 ◽

1995 ◽

Vol 52 (7) ◽

pp. 5243-5246 ◽

Cited By ~ 10

Author(s):

P. von Allmen ◽

K. Hess

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Atomic Switch ◽

First Principles Molecular Dynamics

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Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp4123002 ◽

2014 ◽

Vol 118 (17) ◽

pp. 8944-8951 ◽

Cited By ~ 33

Author(s):

Patrick Huang ◽

Tuan Anh Pham ◽

Giulia Galli ◽

Eric Schwegler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Properties ◽

Infrared Spectra ◽

First Principles ◽

Water Interface ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Anharmonic lattice dynamics ofAg2Ostudied by inelastic neutron scattering and first-principles molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.89.054306 ◽

2014 ◽

Vol 89 (5) ◽

Cited By ~ 23

Author(s):

Tian Lan ◽

Chen W. Li ◽

J. L. Niedziela ◽

Hillary Smith ◽

Douglas L. Abernathy ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Lattice Dynamics ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Anharmonic Lattice ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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First‐Principles Molecular Dynamics Study of the Threshold Displacement Energy in LiFe 5 O 8

Crystal Research and Technology ◽

10.1002/crat.202100076 ◽

2021 ◽

pp. 2100076

Author(s):

Shijie Tan ◽

Wei Zhang ◽

Feng Jiao ◽

Yongchuan Zhou ◽

Lu Yang ◽

...

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Displacement Energy ◽

Threshold Displacement ◽

First Principles Molecular Dynamics

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Structure of Liquid BaTiO3 by First-principles Molecular Dynamics Simulations

Journal of the Physical Society of Japan ◽

10.7566/jpsj.90.044604 ◽

2021 ◽

Vol 90 (4) ◽

pp. 044604

Author(s):

Tamotsu Hashimoto ◽

Hiroki Moriwake

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Dynamics Simulations ◽

Structure Of Liquid ◽

First Principles Molecular Dynamics

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The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation

International Journal of Electrochemical Science ◽

10.20964/2018.03.71 ◽

2018 ◽

pp. 2430-2440 ◽

Cited By ~ 2

Author(s):

Haitao Wang ◽

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

High Temperature Water ◽

Temperature Water ◽

First Principles Molecular Dynamics

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