Divacancy-nitrogen-assisted transition metal dispersion and hydrogen adsorption in defective graphene: A first-principles study

Woon Ih Choi; Seung-Hoon Jhi; Kwiseon Kim; Yong-Hyun Kim

doi:10.1103/physrevb.81.085441

Divacancy-nitrogen-assisted transition metal dispersion and hydrogen adsorption in defective graphene: A first-principles study

Physical Review B ◽

10.1103/physrevb.81.085441 ◽

2010 ◽

Vol 81 (8) ◽

Cited By ~ 67

Author(s):

Woon Ih Choi ◽

Seung-Hoon Jhi ◽

Kwiseon Kim ◽

Yong-Hyun Kim

Keyword(s):

Transition Metal ◽

First Principles ◽

Hydrogen Adsorption ◽

Metal Dispersion ◽

First Principles Study ◽

Defective Graphene

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Altering the spin state of transition metal centers in metal–organic frameworks by molecular hydrogen adsorption: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c0cp02373f ◽

2011 ◽

Vol 13 (11) ◽

pp. 5042 ◽

Cited By ~ 8

Author(s):

Y. Y. Sun ◽

Yong-Hyun Kim ◽

Kyuho Lee ◽

D. West ◽

S. B. Zhang

Keyword(s):

Transition Metal ◽

Spin State ◽

First Principles ◽

Molecular Hydrogen ◽

Hydrogen Adsorption ◽

Metal Organic Frameworks ◽

Metal Centers ◽

First Principles Study ◽

Metal Organic

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First-Principles Study of Electronic Structure and Hydrogen Adsorption of 3d Transition Metal Exposed Paddle Wheel Frameworks

The Journal of Physical Chemistry C ◽

10.1021/jp210985a ◽

2012 ◽

Vol 116 (13) ◽

pp. 7386-7392 ◽

Cited By ~ 13

Author(s):

Ji Hyun Bak ◽

Viet-Duc Le ◽

Joongoo Kang ◽

Su-Huai Wei ◽

Yong-Hyun Kim

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

First Principles ◽

Hydrogen Adsorption ◽

Paddle Wheel ◽

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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Correction: Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d1cp90064a ◽

2021 ◽

Author(s):

Ho Ngoc Nam ◽

Ryo Yamada ◽

Haruki Okumura ◽

Tien Quang Nguyen ◽

Katsuhiro Suzuki ◽

...

Keyword(s):

Transition Metal ◽

Transport Properties ◽

Thermoelectric Material ◽

First Principles ◽

Defect Formation ◽

Chem Phys ◽

Intrinsic Defect ◽

Transition Metal Doping ◽

Metal Doping ◽

First Principles Study

Correction for ‘Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study’ by Ho Ngoc Nam et al., Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/d0cp06624a.

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First-principles study of the transition metal-doped iron-based superconductor AFe2As2 (A = Ba, Sr)

Journal of Materials Science ◽

10.1007/s10853-021-06342-x ◽

2021 ◽

Author(s):

Li Li ◽

Jiajun Wang ◽

Yao Liang ◽

Yan Cui ◽

Hualong Tao ◽

...

Keyword(s):

Transition Metal ◽

First Principles ◽

First Principles Study ◽

Iron Based ◽

Metal Doped

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First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides

Physical Review Materials ◽

10.1103/physrevmaterials.3.073601 ◽

2019 ◽

Vol 3 (7) ◽

Cited By ~ 1

Author(s):

Niraj K. Nepal ◽

Liping Yu ◽

Qimin Yan ◽

Adrienn Ruzsinszky

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

First Principles ◽

Transition Metal Dichalcogenides ◽

First Principles Study ◽

Metal Dichalcogenides

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First-principles study of plutonium adsorption on perfect and defective graphene and hexagonal boron nitride

Materials Research Express ◽

10.1088/2053-1591/aac471 ◽

2018 ◽

Vol 5 (5) ◽

pp. 055041 ◽

Cited By ~ 3

Author(s):

Shujing Li ◽

Mei Zhou ◽

Menglei Li ◽

Xiaohui Wang ◽

Fawei Zheng ◽

...

Keyword(s):

Boron Nitride ◽

First Principles ◽

Hexagonal Boron Nitride ◽

First Principles Study ◽

Defective Graphene

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Electronic, structural and ground state properties of 3d transition metal mononitrides: A first principles study

10.1063/1.4810269 ◽

2013 ◽

Author(s):

R. Rajeswarapalanichamy ◽

M. Santhosh ◽

G. Sudha Priyanga ◽

A. T. Asvini Meenaatci ◽

S. Kanagaprabha

Keyword(s):

Transition Metal ◽

Ground State ◽

First Principles ◽

First Principles Study ◽

Ground State Properties

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Structural, electronic, and magnetic behaviors of 5d transition metal atom substituted divacancy graphene: A first-principles study

Chinese Physics B ◽

10.1088/1674-1056/26/5/056301 ◽

2017 ◽

Vol 26 (5) ◽

pp. 056301 ◽

Cited By ~ 3

Author(s):

Muhammad Rafique ◽

Yong Shuai ◽

He-ping Tan ◽

Muhammad Hassan

Keyword(s):

Transition Metal ◽

Metal Atom ◽

First Principles ◽

Transition Metal Atom ◽

First Principles Study

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First-principles study of hydrogen adsorption in metal-doped COF-10

The Journal of Chemical Physics ◽

10.1063/1.3503654 ◽

2010 ◽

Vol 133 (15) ◽

pp. 154706 ◽

Cited By ~ 21

Author(s):

Miao Miao Wu ◽

Qian Wang ◽

Qiang Sun ◽

Puru Jena ◽

Yoshiyuki Kawazoe

Keyword(s):

First Principles ◽

Hydrogen Adsorption ◽

First Principles Study ◽

Metal Doped

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