Multilayer water adsorption on rutile TiO2(110): A first-principles study

The Journal of Chemical Physics ◽

10.1063/1.1543983 ◽

2003 ◽

Vol 118 (10) ◽

pp. 4620-4630 ◽

Author(s):

Changjun Zhang ◽

Philip J. D. Lindan

Keyword(s):

First Principles ◽

Water Adsorption ◽

Rutile Tio2 ◽

First Principles Study

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Electronic properties of rutile TiO2 doped with 4d transition metals: First-principles study

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2012.09.077 ◽

2013 ◽

Vol 551 ◽

pp. 118-124 ◽

Author(s):

Kenan Song ◽

Xiaoping Han ◽

Guosheng Shao

Keyword(s):

Transition Metals ◽

Electronic Properties ◽

First Principles ◽

Rutile Tio2 ◽

First Principles Study

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Single Ru Sites-Embedded Rutile TiO2 Catalyst for Non-Oxidative Direct Conversion of Methane: A First-Principles Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b01638 ◽

2019 ◽

Vol 123 (23) ◽

pp. 14391-14397 ◽

Author(s):

Xiufang Ma ◽

Keju Sun ◽

Jin-Xun Liu ◽

Wei-Xue Li ◽

Xingmin Cai ◽

...

Keyword(s):

First Principles ◽

Direct Conversion ◽

Rutile Tio2 ◽

Tio2 Catalyst ◽

First Principles Study ◽

Conversion Of Methane

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First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2

Physical Review B ◽

10.1103/physrevb.84.132105 ◽

2011 ◽

Vol 84 (13) ◽

Author(s):

A. Grünebohm ◽

C. Ederer ◽

P. Entel

Keyword(s):

First Principles ◽

Ferroelectric Properties ◽

Rutile Tio2 ◽

First Principles Study

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Water adsorption at metal surfaces: A first-principles study of thep(3×3)R30°H2Obilayer on Ru(0001)

Physical Review B ◽

10.1103/physrevb.71.155414 ◽

2005 ◽

Vol 71 (15) ◽

Author(s):

Giuliana Materzanini ◽

Gian Franco Tantardini ◽

Philip J. D. Lindan ◽

Peter Saalfrank

Keyword(s):

First Principles ◽

Metal Surfaces ◽

Water Adsorption ◽

First Principles Study

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First-principles study of water adsorption and dissociation on the UO2 (1 1 1), (1 1 0) and (1 0 0) surfaces

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2014.09.001 ◽

2014 ◽

Vol 454 (1-3) ◽

pp. 446-454 ◽

Author(s):

Tao Bo ◽

Jian-Hui Lan ◽

Yao-Lin Zhao ◽

Yu-Juan Zhang ◽

Chao-Hui He ◽

...

Keyword(s):

First Principles ◽

Water Adsorption ◽

First Principles Study ◽

Adsorption And Dissociation

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Pressure–temperature dependence of thermodynamic properties of rutile (TiO2): A first-principles study

Pramana ◽

10.1007/s12043-015-0966-z ◽

2015 ◽

Vol 86 (1) ◽

pp. 117-126 ◽

Author(s):

HALEH KANGARLOU ◽

ARASH ABDOLLAHI

Keyword(s):

Thermodynamic Properties ◽

Temperature Dependence ◽

First Principles ◽

Rutile Tio2 ◽

First Principles Study

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First-principles study of native defects in rutile TiO2

Physics Letters A ◽

10.1016/j.physleta.2007.10.011 ◽

2008 ◽

Vol 372 (9) ◽

pp. 1527-1530 ◽

Author(s):

Haowei Peng

Keyword(s):

First Principles ◽

Rutile Tio2 ◽

Native Defects ◽

First Principles Study

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First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111)

Physical Review B ◽

10.1103/physrevb.82.115402 ◽

2010 ◽

Vol 82 (11) ◽

Author(s):

C. Thierfelder ◽

W. G. Schmidt

Keyword(s):

First Principles ◽

Water Adsorption ◽

High Density ◽

First Principles Study

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First-principles study of water adsorption on α-SiO2 [110] surface

AIP Advances ◽

10.1063/1.4960455 ◽

2016 ◽

Vol 6 (8) ◽

pp. 085001 ◽

Author(s):

Venu Mankad ◽

Prafulla K. Jha

Keyword(s):

First Principles ◽

Water Adsorption ◽

First Principles Study

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First-principles study on electronic, magnetic properties and optical absorption of vanadium doped rutile TiO2

Physics Letters A ◽

10.1016/j.physleta.2020.126637 ◽

2020 ◽

Vol 384 (26) ◽

pp. 126637 ◽

Author(s):

H.X. Zhu ◽

X.H. Wang ◽

D.F. Zhou ◽

H. Jiang ◽

X.M. Liu

Keyword(s):

Magnetic Properties ◽

Optical Absorption ◽

First Principles ◽

Rutile Tio2 ◽

First Principles Study

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