First-principles study of C adsorption, O adsorption, and CO dissociation on flat and stepped Ni surfaces

Tao Li; Bhawna Bhatia; David S. Sholl

doi:10.1063/1.1808424

First-principles study of C adsorption, O adsorption, and CO dissociation on flat and stepped Ni surfaces

The Journal of Chemical Physics ◽

10.1063/1.1808424 ◽

2004 ◽

Vol 121 (20) ◽

pp. 10241-10249 ◽

Cited By ~ 35

Author(s):

Tao Li ◽

Bhawna Bhatia ◽

David S. Sholl

Keyword(s):

First Principles ◽

First Principles Study ◽

Co Dissociation

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CO Dissociation on Face-Centered Cubic and Hexagonal Close-Packed Nickel Catalysts: A First-Principles Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b08742 ◽

2016 ◽

Vol 120 (43) ◽

pp. 24895-24903 ◽

Cited By ~ 23

Author(s):

Jin-Xun Liu ◽

Bing-Yan Zhang ◽

Pei-Pei Chen ◽

Hai-Yan Su ◽

Wei-Xue Li

Keyword(s):

First Principles ◽

Nickel Catalysts ◽

Face Centered Cubic ◽

Hexagonal Close Packed ◽

First Principles Study ◽

Co Dissociation ◽

Face Centered

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FIRST-PRINCIPLES STUDY OF MAGNETISM AND HALF-METALLIC PROPERTIES OF THE D0 QUATERNARY HEUSLER ALLOYS BANYO (Y = K, RB AND CS)

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782012006x ◽

2020 ◽

Vol 111 (11-12(6)) ◽

pp. 819-819

Author(s):

S. BENATMANE ◽

S. CHERID

Keyword(s):

First Principles ◽

Heusler Alloys ◽

Half Metallic ◽

First Principles Study ◽

Quaternary Heusler Alloys

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INSIGHT INTO STRUCTURAL, ELECTRONIC, MAGNETIC AND ELASTIC PROPERTIES OF FULL-HEUSLER ALLOYS CO2YPB (Y = TI, V, FE AND MO): A ﬁRST-PRINCIPLES STUDY

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782017005x ◽

2020 ◽

Vol 112 (5-6(9)) ◽

pp. 312-312

Author(s):

A. ZITOUNI ◽

G. REMIL ◽

B. BOUADJEMI ◽

W. BENSTAALI ◽

T. LANTRI ◽

...

Keyword(s):

Elastic Properties ◽

First Principles ◽

Heusler Alloys ◽

First Principles Study ◽

Full Heusler ◽

Full Heusler Alloys ◽

Insight Into

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First-Principles Study of Mn-rich Ni-Mn-Ga Alloys: Effect of Disorder on Martensitic Transformation

Shape Memory Alloys ◽

10.21741/9781644900017-22 ◽

2018 ◽

Keyword(s):

Martensitic Transformation ◽

First Principles ◽

First Principles Study ◽

Effect Of Disorder

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Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03690k ◽

2020 ◽

Vol 22 (36) ◽

pp. 20914-20921 ◽

Cited By ~ 1

Author(s):

Rajmohan Muthaiah ◽

Jivtesh Garg

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

High Thermal Conductivity ◽

Biaxial Strain ◽

Length Scales ◽

First Principles Study ◽

Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

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Adjustable electronic and optical properties of BlueP/MoS2 van der Waals heterostructure by external strain: a first-principles study

Nanotechnology ◽

10.1088/1361-6528/ab978b ◽

2020 ◽

Vol 31 (37) ◽

pp. 375706 ◽

Cited By ~ 1

Author(s):

Fei Yang ◽

Junnan Han ◽

Le Zhang ◽

Xianhong Tang ◽

Zhenguo Zhuo ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Van Der Waals ◽

Electronic And Optical Properties ◽

First Principles Study ◽

Van Der Waals Heterostructure ◽

External Strain

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Strain effect on electronic structure and thermoelectric properties of orthorhombic SnSe: A first principles study

AIP Advances ◽

10.1063/1.4936636 ◽

2015 ◽

Vol 5 (11) ◽

pp. 117147 ◽

Cited By ~ 22

Author(s):

Do Duc Cuong ◽

S. H. Rhim ◽

Joo-Hyong Lee ◽

Soon Cheol Hong

Keyword(s):

Electronic Structure ◽

Thermoelectric Properties ◽

First Principles ◽

Strain Effect ◽

First Principles Study

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External uniaxial compressive strain induced built-in electric field in bilayer two-dimensional As2S3 for photocatalytic water splitting: A first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2020.147701 ◽

2021 ◽

Vol 535 ◽

pp. 147701 ◽

Cited By ~ 1

Author(s):

Xuefei Liu ◽

Bing Lv ◽

Zhao Ding ◽

Zijiang Luo

Keyword(s):

Electric Field ◽

Water Splitting ◽

First Principles ◽

Compressive Strain ◽

Two Dimensional ◽

Photocatalytic Water Splitting ◽

First Principles Study

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First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

Japanese Journal of Applied Physics ◽

10.7567/1347-4065/ab06b2 ◽

2019 ◽

Vol 58 (SC) ◽

pp. SCCB35 ◽

Cited By ~ 1

Author(s):

Tomoe Yayama ◽

Anh Khoa Augustin Lu ◽

Tetsuya Morishita ◽

Takeshi Nakanishi

Keyword(s):

Temperature Effect ◽

Electronic Properties ◽

First Principles ◽

Two Dimensional ◽

First Principles Study

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First-principles study of cubane-type ZnO: Another ZnO polymorph [Chem. Phys. Lett. 557 (2013) 102]

Chemical Physics Letters ◽

10.1016/j.cplett.2013.03.036 ◽

2013 ◽

Vol 568-569 ◽

pp. 202

Author(s):

Shengli Zhang ◽

Yonghong Zhang ◽

Shiping Huang ◽

Peng Wang ◽

Huiping Tian

Keyword(s):

First Principles ◽

Chem Phys ◽

First Principles Study

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