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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Structure sensitivity of ammonia electro-oxidation on transition metal surfaces: A first-principles study

Journal of Catalysis ◽

10.1016/j.jcat.2021.03.010 ◽

2021 ◽

Vol 397 ◽

pp. 137-147

Author(s):

Ahmed O. Elnabawy ◽

Jeffrey A. Herron ◽

Sara Karraker ◽

Manos Mavrikakis

Keyword(s):

Transition Metal ◽

First Principles ◽

Metal Surfaces ◽

Structure Sensitivity ◽

First Principles Study ◽

Transition Metal Surfaces ◽

Electro Oxidation

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Structure Sensitivity of Formic Acid Electrooxidation on Transition Metal Surfaces: A First-Principles Study

Journal of The Electrochemical Society ◽

10.1149/2.0161815jes ◽

2018 ◽

Vol 165 (15) ◽

pp. J3109-J3121 ◽

Author(s):

Ahmed O. Elnabawy ◽

Jeffrey A. Herron ◽

Jessica Scaranto ◽

Manos Mavrikakis

Keyword(s):

Transition Metal ◽

Formic Acid ◽

First Principles ◽

Metal Surfaces ◽

Structure Sensitivity ◽

First Principles Study ◽

Transition Metal Surfaces ◽

Formic Acid Electrooxidation

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Molecule-Adsorbed Topological Insulator and Metal Surfaces: A Comparative First-Principles Study

Chemistry of Materials ◽

10.1021/acs.chemmater.7b03176 ◽

2018 ◽

Vol 30 (6) ◽

pp. 1849-1855 ◽

Author(s):

Soumyajit Sarkar ◽

Jing Yang ◽

Liang Z. Tan ◽

Andrew M. Rappe ◽

Leeor Kronik

Keyword(s):

Topological Insulator ◽

First Principles ◽

Metal Surfaces ◽

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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Magnetic doping of4dtransition-metal surfaces: A first-principles study

Physical Review B ◽

10.1103/physrevb.71.094433 ◽

2005 ◽

Vol 71 (9) ◽

Author(s):

S. Dennler ◽

J. Hafner ◽

M. Marsman ◽

J. Morillo

Keyword(s):

First Principles ◽

Metal Surfaces ◽

First Principles Study ◽

Magnetic Doping

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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 of Water Adsorption on α-Al2O3(0001): Influence of Hydrogen Isotope

Fusion Science & Technology ◽

10.13182/fst11-a12620 ◽

2011 ◽

Vol 60 (3) ◽

pp. 1155-1158

Author(s):

N. Nunomura ◽

S. Sunada ◽

K. Watanabe

Keyword(s):

First Principles ◽

Hydrogen Isotope ◽

Water Adsorption ◽

First Principles Study ◽

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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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First-principles study of benzene on noble metal surfaces: Adsorption states and vacuum level shifts

Surface Science ◽

10.1016/j.susc.2009.07.039 ◽

2009 ◽

Vol 603 (18) ◽

pp. 2912-2922 ◽

Author(s):

Kenji Toyoda ◽

Yosuke Nakano ◽

Ikutaro Hamada ◽

Kyuho Lee ◽

Susumu Yanagisawa ◽

...

Keyword(s):

Noble Metal ◽

First Principles ◽

Metal Surfaces ◽

Vacuum Level ◽

First Principles Study ◽

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