Trends in the Hydrogen Activation and Storage by Adsorbed 3d Transition Metal Atoms onto Graphene and Nanotube Surfaces: A DFT Study and Molecular Orbital Analysis

Hubert Valencia; Adrià Gil; Gilles Frapper

doi:10.1021/jp512920f

Trends in the Hydrogen Activation and Storage by Adsorbed 3d Transition Metal Atoms onto Graphene and Nanotube Surfaces: A DFT Study and Molecular Orbital Analysis

The Journal of Physical Chemistry C ◽

10.1021/jp512920f ◽

2015 ◽

Vol 119 (10) ◽

pp. 5506-5522 ◽

Cited By ~ 37

Author(s):

Hubert Valencia ◽

Adrià Gil ◽

Gilles Frapper

Keyword(s):

Transition Metal ◽

Molecular Orbital ◽

Dft Study ◽

Hydrogen Activation ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Molecular Orbital Analysis ◽

And Storage ◽

Orbital Analysis

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Trends in the Adsorption of 3d Transition Metal Atoms onto Graphene and Nanotube Surfaces: A DFT Study and Molecular Orbital Analysis

The Journal of Physical Chemistry C ◽

10.1021/jp103445v ◽

2010 ◽

Vol 114 (33) ◽

pp. 14141-14153 ◽

Cited By ~ 144

Author(s):

Hubert Valencia ◽

Adrià Gil ◽

Gilles Frapper

Keyword(s):

Transition Metal ◽

Molecular Orbital ◽

Dft Study ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Molecular Orbital Analysis ◽

Orbital Analysis

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Structure, electronic and magnetic properties of hexagonal boron nitride sheets doped by 5d transition metal atoms: First-principles calculations and molecular orbital analysis

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2014.08.007 ◽

2015 ◽

Vol 65 ◽

pp. 24-29 ◽

Cited By ~ 17

Author(s):

Zhaofu Zhang ◽

Zhaohui Geng ◽

Danyun Cai ◽

Tongxi Pan ◽

Yixin Chen ◽

...

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

Boron Nitride ◽

First Principles ◽

Hexagonal Boron Nitride ◽

First Principles Calculations ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Molecular Orbital Analysis ◽

Orbital Analysis

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Molecular orbital and spectroscopic studies of triple bonds between transition-metal atoms. 2. The d5-d5 Re2Cl4(PR3)4 compounds

Journal of the American Chemical Society ◽

10.1021/ja00347a015 ◽

1983 ◽

Vol 105 (9) ◽

pp. 2606-2611 ◽

Cited By ~ 21

Author(s):

Bruce E. Bursten ◽

F. Albert Cotton ◽

Phillip E. Fanwick ◽

George G. Stanley ◽

Richard A. Walton

Keyword(s):

Transition Metal ◽

Molecular Orbital ◽

Spectroscopic Studies ◽

Triple Bonds ◽

Metal Atoms ◽

Transition Metal Atoms

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Influence of transition metal atoms doping on structural, electronic and nonlinear optical properties of Mg12O12 nanoclusters: A DFT study

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2015.10.035 ◽

2016 ◽

Vol 77 ◽

pp. 48-53 ◽

Cited By ~ 17

Author(s):

Hamid Reza Shamlouei ◽

Amin Nouri ◽

Asghar Mohammadi ◽

Abbas Dadkhah Tehrani

Keyword(s):

Optical Properties ◽

Transition Metal ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Dft Study ◽

Metal Atoms ◽

Transition Metal Atoms

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ChemInform Abstract: MOLECULAR ORBITAL AND SPECTROSCOPIC STUDIES OF TRIPLE BONDS BETWEEN TRANSITION-METAL ATOMS. 2. THE D5-D5 RE2CL4(PR3)4 COMPOUNDS

Chemischer Informationsdienst ◽

10.1002/chin.198332053 ◽

1983 ◽

Vol 14 (32) ◽

Author(s):

B. E. BURSTEN ◽

F. A. COTTON ◽

P. E. FANWICK ◽

G. G. STANLEY ◽

R. A. WALTON

Keyword(s):

Transition Metal ◽

Molecular Orbital ◽

Spectroscopic Studies ◽

Triple Bonds ◽

Metal Atoms ◽

Transition Metal Atoms

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A molecular orbital model for the electronic structure of transition metal atoms in silcate and aluminate alloys

Applied Surface Science ◽

10.1016/s0169-4332(01)00835-2 ◽

2002 ◽

Vol 190 (1-4) ◽

pp. 48-55 ◽

Cited By ~ 1

Author(s):

Gerald Lucovsky ◽

Jerry L. Whitten ◽

Yu Zhang

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Molecular Orbital ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Molecular Orbital Model

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ChemInform Abstract: MOLECULAR ORBITAL ANALYSIS OF THE BONDING CAPABILITIES OF CARBON DISULFIDE AND CARBON DIOXIDE TOWARD TRANSITION METAL FRAGMENTS

Chemischer Informationsdienst ◽

10.1002/chin.198416071 ◽

1984 ◽

Vol 15 (16) ◽

Author(s):

C. MEALLI ◽

R. HOFFMANN ◽

A. STOCKIS

Keyword(s):

Carbon Dioxide ◽

Transition Metal ◽

Molecular Orbital ◽

Carbon Disulfide ◽

Molecular Orbital Analysis ◽

Transition Metal Fragments ◽

Orbital Analysis

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DFT study on the reaction of O2 dissociation catalyzed by gold surfaces doped with transition metal atoms

Applied Catalysis A General ◽

10.1016/j.apcata.2013.03.023 ◽

2013 ◽

Vol 458 ◽

pp. 90-102 ◽

Cited By ~ 20

Author(s):

José L.C. Fajín ◽

M. Natália D.S. Cordeiro ◽

José R.B. Gomes

Keyword(s):

Transition Metal ◽

Dft Study ◽

Gold Surfaces ◽

Metal Atoms ◽

Transition Metal Atoms ◽

O2 Dissociation

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Molecular orbital study of interactions of single transition metal atoms with PF3 and CO ligands

Chemical Physics Letters ◽

10.1016/0009-2614(79)80248-1 ◽

1979 ◽

Vol 64 (3) ◽

pp. 576-578 ◽

Cited By ~ 8

Author(s):

Hiroyuki Itoh ◽

A. Barry Kunz

Keyword(s):

Transition Metal ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Metal Atoms ◽

Orbital Study ◽

Transition Metal Atoms ◽

Single Transition

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Single, double, and triple transition metal atoms embedded in defective V3C2O2 for nitrogen reduction reaction: A DFT study

Applied Surface Science ◽

10.1016/j.apsusc.2021.151020 ◽

2021 ◽

pp. 151020

Author(s):

Jin Wan ◽

Yanwei Wang ◽

Wu Tian ◽

Huijuan Zhang ◽

Yu Wang

Keyword(s):

Transition Metal ◽

Reduction Reaction ◽

Dft Study ◽

Nitrogen Reduction ◽

Metal Atoms ◽

Transition Metal Atoms

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