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

Hongzhi Cheng; Annabella Selloni

doi:10.1021/la100672f

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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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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Structure and electronic states of the Si(001)2 × 1/C surface by first-principles molecular dynamics calculations

Applied Surface Science ◽

10.1016/0169-4332(94)90136-8 ◽

1994 ◽

Vol 75 (1-4) ◽

pp. 58-63 ◽

Cited By ~ 1

Author(s):

Jun Yamauchi ◽

Masaru Tsukada

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Electronic States ◽

Molecular Dynamics Calculations ◽

First Principles Molecular Dynamics

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First‐principles molecular dynamics on multiple electronic states: A case study of NaI

The Journal of Chemical Physics ◽

10.1063/1.472486 ◽

1996 ◽

Vol 105 (15) ◽

pp. 6334-6341 ◽

Cited By ~ 53

Author(s):

Todd J. Martinez ◽

R. D. Levine

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Electronic States ◽

First Principles Molecular Dynamics

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Interface structure between silicon and its oxide by first-principles molecular dynamics

Nature ◽

10.1038/23908 ◽

1998 ◽

Vol 396 (6706) ◽

pp. 58-60 ◽

Cited By ~ 206

Author(s):

Alfredo Pasquarello ◽

Mark S. Hybertsen ◽

Roberto Car

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Interface Structure ◽

First Principles Molecular Dynamics

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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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Generation of Amorphous SiO2/SiC Interface Structure by the First-Principles Molecular Dynamics Simulation

Materials Science Forum - Silicon Carbide and Related Materials 2006 ◽

10.4028/0-87849-442-1.521 ◽

2007 ◽

pp. 521-524

Author(s):

Atsumi Miyashita ◽

Toshiharu Ohnuma ◽

Misako Iwasawa ◽

Hidekazu Tsuchida ◽

Masahito Yoshikawa

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Interface Structure ◽

Dynamics Simulation ◽

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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