Stability of hydrogenated graphene: a first-principles study

Ding Yi; Liu Yang; Shijie Xie; Avadh Saxena

doi:10.1039/c5ra00004a

Stability of hydrogenated graphene: a first-principles study

RSC Advances ◽

10.1039/c5ra00004a ◽

2015 ◽

Vol 5 (26) ◽

pp. 20617-20622 ◽

Cited By ~ 19

Author(s):

Ding Yi ◽

Liu Yang ◽

Shijie Xie ◽

Avadh Saxena

Keyword(s):

First Principles ◽

Hydrogen Atoms ◽

First Principles Study ◽

Hydrogenated Graphene

Hydrogenated graphene becomes more stable when hydrogen atoms are adsorbed on graphene from both sides due to the increased carbon–carbon sp3 hybridization.

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Adsorption sensitivity of graphane decorated with B, N, S, and Al towards HCN: a first-principles study

RSC Advances ◽

10.1039/c7ra08579f ◽

2017 ◽

Vol 7 (69) ◽

pp. 43521-43530 ◽

Cited By ~ 8

Author(s):

Qingxiao Zhou ◽

Weiwei Ju ◽

Xiangying Su ◽

Yongliang Yong ◽

Xiaohong Li ◽

...

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Adsorption Energy ◽

Geometric Structure ◽

First Principles ◽

First Principles Calculations ◽

First Principles Study ◽

Hydrogenated Graphene

The geometric structure, adsorption energy, electronic structure, and magnetic properties of hydrogenated graphene (graphane) with the adsorption of a HCN molecule were investigated by first-principles calculations.

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First-principles study of the micro-arrangement of hydrogen atoms and electronic properties of LaNi5Hx (x: 0.5–7)

Physica B Condensed Matter ◽

10.1016/j.physb.2007.12.019 ◽

2008 ◽

Vol 403 (13-16) ◽

pp. 2372-2382 ◽

Cited By ~ 22

Author(s):

Chuanyu Zhang ◽

Tao Gao ◽

Xinhua Qi ◽

Yunguang Zhang ◽

Lijuan Tang ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

Hydrogen Atoms ◽

First Principles Study

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The effect of pressure on the electronic and optical properties of hydrogenated graphene: a first-principles study

Journal of Computational Electronics ◽

10.1007/s10825-019-01347-x ◽

2019 ◽

Vol 18 (3) ◽

pp. 770-778 ◽

Cited By ~ 1

Author(s):

R. Santosh ◽

V. Kumar

Keyword(s):

Optical Properties ◽

First Principles ◽

Electronic And Optical Properties ◽

Effect Of Pressure ◽

First Principles Study ◽

Hydrogenated Graphene

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First principles study of the permeability of graphene to hydrogen atoms

Physical Chemistry Chemical Physics ◽

10.1039/c3cp52318g ◽

2013 ◽

Vol 15 (38) ◽

pp. 16132 ◽

Cited By ~ 68

Author(s):

Meng Miao ◽

Marco Buongiorno Nardelli ◽

Qi Wang ◽

Yingchun Liu

Keyword(s):

First Principles ◽

Hydrogen Atoms ◽

First Principles Study

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First principles study on desorption of chemisorbed hydrogen atoms from single-walled carbon nanotubes under external electric field

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2011.08.015 ◽

2011 ◽

Vol 36 (21) ◽

pp. 13645-13656 ◽

Cited By ~ 9

Author(s):

V.J. Surya ◽

K. Iyakutti ◽

H. Mizuseki ◽

Y. Kawazoe

Keyword(s):

Carbon Nanotubes ◽

Electric Field ◽

External Electric Field ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Hydrogen Atoms ◽

Single Walled Carbon ◽

First Principles Study ◽

Walled Carbon Nanotubes

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Trapping of multiple hydrogen atoms in a vanadium monovacancy: A first-principles study

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2012.06.018 ◽

2012 ◽

Vol 429 (1-3) ◽

pp. 216-220 ◽

Cited By ~ 22

Author(s):

Pengbo Zhang ◽

Jijun Zhao ◽

Bin Wen

Keyword(s):

First Principles ◽

Hydrogen Atoms ◽

First Principles Study

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First principles study of the behavior of hydrogen atoms in a W monovacancy

Journal of Materials Science ◽

10.1007/s10853-015-9464-4 ◽

2015 ◽

Vol 51 (3) ◽

pp. 1445-1455 ◽

Cited By ~ 10

Author(s):

C. Guerrero ◽

C. González ◽

R. Iglesias ◽

J. M. Perlado ◽

R. González-Arrabal

Keyword(s):

First Principles ◽

Hydrogen Atoms ◽

First Principles Study

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The effect of hydrogen atoms on the screw dislocation mobility in bcc iron: A first-principles study

Acta Materialia ◽

10.1016/j.actamat.2013.07.064 ◽

2013 ◽

Vol 61 (18) ◽

pp. 6857-6867 ◽

Cited By ~ 66

Author(s):

M. Itakura ◽

H. Kaburaki ◽

M. Yamaguchi ◽

T. Okita

Keyword(s):

Screw Dislocation ◽

First Principles ◽

Dislocation Mobility ◽

Hydrogen Atoms ◽

First Principles Study ◽

Bcc Iron

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2D Hydrogenated graphene-like borophene as a high capacity anode material for improved Li/Na ion batteries: A first principles study

Materials Today Energy ◽

10.1016/j.mtener.2018.02.003 ◽

2018 ◽

Vol 8 ◽

pp. 22-28 ◽

Cited By ~ 29

Author(s):

Meysam Makaremi ◽

Bohayra Mortazavi ◽

Chandra Veer Singh

Keyword(s):

Anode Material ◽

First Principles ◽

High Capacity ◽

First Principles Study ◽

Hydrogenated Graphene

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Facile abstraction of hydrogen atoms from graphane, diamond, and amorphous carbon surfaces: A first-principles study

Physical Review B ◽

10.1103/physrevb.82.085418 ◽

2010 ◽

Vol 82 (8) ◽

Cited By ~ 4

Author(s):

Bhavin N. Jariwala ◽

Cristian V. Ciobanu ◽

Sumit Agarwal

Keyword(s):

Amorphous Carbon ◽

First Principles ◽

Hydrogen Atoms ◽

First Principles Study ◽

Carbon Surfaces

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