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

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

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First-principles study of NH3 exposed Si(001)2×1: Relation between N 1s core-level shifts and atomic structure

Applied Physics Letters ◽

10.1063/1.125815 ◽

2000 ◽

Vol 76 (5) ◽

pp. 553-555 ◽

Cited By ~ 40

Author(s):

G.-M. Rignanese ◽

Alfredo Pasquarello

Keyword(s):

Atomic Structure ◽

First Principles ◽

Core Level ◽

First Principles Study ◽

Level Shifts

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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 ◽

Cited By ~ 14

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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Electrocatalytic and photocatalytic performance of noble metal doped monolayer MoS2 in the hydrogen evolution reaction: A first principles study

Nano Materials Science ◽

10.1016/j.nanoms.2020.05.001 ◽

2020 ◽

Author(s):

Zheng Zhang ◽

Kai Chen ◽

Qiang Zhao ◽

Mei Huang ◽

Xiaoping Ouyang

Keyword(s):

Hydrogen Evolution ◽

Noble Metal ◽

Hydrogen Evolution Reaction ◽

First Principles ◽

Photocatalytic Performance ◽

Monolayer Mos2 ◽

First Principles Study ◽

Metal Doped

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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 ◽

Cited By ~ 5

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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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) ◽

Cited By ~ 48

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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Density functional theoretical study of pentacene/noble metal interfaces with van der Waals corrections: Vacuum level shifts and electronic structures

The Journal of Chemical Physics ◽

10.1063/1.3373389 ◽

2010 ◽

Vol 132 (13) ◽

pp. 134703 ◽

Cited By ~ 104

Author(s):

Kenji Toyoda ◽

Ikutaro Hamada ◽

Kyuho Lee ◽

Susumu Yanagisawa ◽

Yoshitada Morikawa

Keyword(s):

Noble Metal ◽

Electronic Structures ◽

Density Functional ◽

Theoretical Study ◽

Van Der Waals ◽

Vacuum Level ◽

Level Shifts ◽

Metal Interfaces

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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) ◽

Cited By ~ 17

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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