First-principles investigation of platinum monolayer adsorption on the BiFeO3 (0001) polar surfaces

The interface coupling mechanism, charge doping effect, and effect of polarization reversal in the graphene/BiAlO3(0001) hybrid system are explored by first-principles DFT calculations.

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First-principles study on the multiferroic BiFeO3 (0001) polar surfaces

Applied Surface Science ◽

10.1016/j.apsusc.2016.09.044 ◽

2017 ◽

Vol 392 ◽

pp. 135-143 ◽

Cited By ~ 16

Author(s):

Jian-Qing Dai ◽

Jie-Wang Xu ◽

Jian-Hui Zhu

Keyword(s):

First Principles ◽

First Principles Study ◽

Multiferroic Bifeo3 ◽

Polar Surfaces

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A free-standing platinum monolayer as an efficient and selective catalyst for the oxygen reduction reaction

Journal of Materials Chemistry A ◽

10.1039/c7ta00685c ◽

2017 ◽

Vol 5 (11) ◽

pp. 5303-5313 ◽

Cited By ~ 14

Author(s):

Arup Mahata ◽

Priyanka Garg ◽

Kuber Singh Rawat ◽

Preeti Bhauriyal ◽

Biswarup Pathak

Keyword(s):

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

First Principles ◽

Reduction Reaction ◽

Two Dimensional ◽

First Principles Calculations ◽

Free Standing ◽

Selective Catalyst ◽

Platinum Monolayer ◽

Orr Activity

We report a two-dimensional platinum monolayer (Pt-ML) sheet for oxygen reduction reaction (ORR) activity using first-principles calculations.

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First-principles investigation of the size-dependent structural stability and electronic properties of O-vacancies at the ZnO polar and non-polar surfaces

Journal of Applied Physics ◽

10.1063/1.4772647 ◽

2013 ◽

Vol 113 (1) ◽

pp. 014304 ◽

Cited By ~ 138

Author(s):

Kin Mun Wong ◽

S. M. Alay-e-Abbas ◽

A. Shaukat ◽

Yaoguo Fang ◽

Yong Lei

Keyword(s):

Electronic Properties ◽

Structural Stability ◽

First Principles ◽

Size Dependent ◽

Polar Surfaces

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First-principles energy density and its applications to selected polar surfaces

Physical Review B ◽

10.1103/physrevb.45.6074 ◽

1992 ◽

Vol 45 (11) ◽

pp. 6074-6088 ◽

Cited By ~ 95

Author(s):

N. Chetty ◽

Richard M. Martin

Keyword(s):

Energy Density ◽

First Principles ◽

Polar Surfaces

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Investigation of hydrogen bonds and temperature effects on the water monolayer adsorption on rutile TiO2 (110) by first-principles molecular dynamics simulations

Surface Science ◽

10.1016/j.susc.2011.04.015 ◽

2011 ◽

Vol 605 (13-14) ◽

pp. 1275-1280 ◽

Cited By ~ 22

Author(s):

K. Sebbari ◽

C. Domain ◽

J. Roques ◽

H. Perron ◽

E. Simoni ◽

...

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonds ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Temperature Effects ◽

Rutile Tio2 ◽

Monolayer Adsorption ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Energetics of Mg, B, Cu, and Ti Atoms Adsorbed on the ZnO Polar Surfaces from First Principles

e-Journal of Surface Science and Nanotechnology ◽

10.1380/ejssnt.2011.199 ◽

2011 ◽

Vol 9 ◽

pp. 199-205 ◽

Cited By ~ 1

Author(s):

Kazume Nishidate ◽

Masayuki Hasegawa

Keyword(s):

First Principles ◽

Polar Surfaces

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Structural, electronic properties and stability of the (1×1) PbTiO3 (111) polar surfaces by first-principles calculations

Applied Surface Science ◽

10.1016/j.apsusc.2009.05.032 ◽

2009 ◽

Vol 255 (18) ◽

pp. 8145-8152 ◽

Cited By ~ 8

Author(s):

Qing Pang ◽

Jian-Min Zhang ◽

Ke-Wei Xu ◽

Vincent Ji

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Polar Surfaces

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Stability and electronic structure of the(1×1)SrTiO3(110)polar surfaces by first-principles calculations

Physical Review B ◽

10.1103/physrevb.68.035418 ◽

2003 ◽

Vol 68 (3) ◽

Cited By ~ 134

Author(s):

François Bottin ◽

Fabio Finocchi ◽

Claudine Noguera

Keyword(s):

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

Polar Surfaces

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First-principles calculations of ZnO polar surfaces and N adsorption mechanism

Acta Physica Sinica ◽

10.7498/aps.59.4170 ◽

2010 ◽

Vol 59 (6) ◽

pp. 4170

Author(s):

Li Qi ◽

Fan Guang-Han ◽

Xiong Wei-Ping ◽

Zhang Yong

Keyword(s):

First Principles ◽

Adsorption Mechanism ◽

First Principles Calculations ◽

Polar Surfaces

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