Water and Atomic Hydrogen Adsorption on Magnetite (001)

2019 ◽  
Vol 123 (43) ◽  
pp. 26662-26672 ◽  
Author(s):  
Björn Arndt ◽  
Marcus Creutzburg ◽  
Elin Grånäs ◽  
Sergey Volkov ◽  
Konstantin Krausert ◽  
...  
Keyword(s):  
Atomic Hydrogen ◽  
Hydrogen Adsorption

Model of atomic hydrogen adsorption on thin gold film surface

Vacuum ◽  
1994 ◽  
Vol 45 (2-3) ◽  
pp. 299-301 ◽  
Author(s):  
L. Stobiński ◽  
R. Duś
Keyword(s):  
Atomic Hydrogen ◽  
Hydrogen Adsorption ◽  
Gold Film ◽  
Film Surface ◽  
Thin Gold Film

scholarly journals First-Principles Investigation of Atomic Hydrogen Adsorption and Diffusion on/into Mo-doped Nb (100) Surface

2018 ◽  
Vol 8 (12) ◽  
pp. 2466 ◽  
Author(s):  
Yang Wu ◽  
Zhongmin Wang ◽  
Dianhui Wang ◽  
Jiayao Qin ◽  
Zhenzhen Wan ◽  
...  
Keyword(s):  
First Principles ◽  
Atomic Hydrogen ◽  
Energy Barrier ◽  
Hydrogen Adsorption ◽  
Hydrogen Permeation ◽  
Diffusion Path ◽  
Interstitial Site ◽  
Octahedral Interstitial Site ◽  
Tetrahedral Interstitial Site ◽  
And Diffusion

To investigate Mo doping effects on the hydrogen permeation performance of Nb membranes, we study the most likely process of atomic hydrogen adsorption and diffusion on/into Mo-doped Nb (100) surface/subsurface (in the Nb12Mo4 case) via first-principles calculations. Our results reveal that the (100) surface is the most stable Mo-doped Nb surface with the smallest surface energy (2.75 J/m2). Hollow sites (HSs) in the Mo-doped Nb (100) surface are H-adsorption-favorable mainly due to their large adsorption energy (−4.27 eV), and the H-diffusion path should preferentially be HS→TIS (tetrahedral interstitial site) over HS→OIS (octahedral interstitial site) because of the correspondingly lower H-diffusion energy barrier. With respect to a pure Nb (100) surface, the Mo-doped Nb (100) surface has a smaller energy barrier along the HS→TIS pathway (0.31 eV).

The Synergic Effect of Atomic Hydrogen Adsorption and Catalyst Spreading on Ge Nanowire Growth Orientation and Kinking

Nano Letters ◽  
2016 ◽  
Vol 16 (8) ◽  
pp. 4880-4886 ◽  
Author(s):  
Miroslav Kolíbal ◽  
Tomáš Pejchal ◽  
Tomáš Vystavěl ◽  
Tomáš Šikola
Keyword(s):  
Atomic Hydrogen ◽  
Hydrogen Adsorption ◽  
Nanowire Growth ◽  
Synergic Effect ◽  
Growth Orientation

Electronic and magnetic properties of CoPc and FePc molecules on graphene: the substrate, defect, and hydrogen adsorption effects

2019 ◽  
Vol 21 (10) ◽  
pp. 5424-5434 ◽  
Author(s):  
Yu Wang ◽  
Xiaoguang Li ◽  
Jinlong Yang
Keyword(s):  
Magnetic Properties ◽  
Atomic Hydrogen ◽  
Hydrogen Adsorption ◽  
Gold Substrate ◽  
Electronic And Magnetic Properties ◽  
Adsorption Effects

The influences of the gold substrate, vacancies in graphene, and extra atomic hydrogen coordination on the magnetism of the TMPc/graphene composites are investigated.

Atomic hydrogen adsorption on a Stone–Wales defect in graphite

2002 ◽  
Vol 496 (1-2) ◽  
pp. 33-38 ◽  
Author(s):  
Sara Letardi ◽  
Massimo Celino ◽  
Fabrizio Cleri ◽  
Vittorio Rosato
Keyword(s):  
Atomic Hydrogen ◽  
Hydrogen Adsorption ◽  
Wales Defect

scholarly journals Interaction of Hydrogen with Actinide Dioxide (011) Surfaces

2020 ◽  
Author(s):  
James Pegg ◽  
Ashley E. Shields ◽  
Mark T. Storr ◽  
David Scanlon ◽  
Nora De Leeuw
Keyword(s):  
Atomic Hydrogen ◽  
Hydrogen Adsorption ◽  
Storage Management ◽  
Nuclear Materials ◽  
Spin Orbit ◽  
Hydrogen Ions ◽  
Subsequent Formation ◽  
Catalysed Oxidation ◽  
Fuel Storage ◽  
Spin Orbit Interactions

<p>The hydrogen catalysed oxidation of nuclear materials has led to containment vessel failure. The interaction of hydrogen with actinide dioxide (AnO<sub>2</sub>, An = U, Np, Pu) (011) surfaces has been completed by DFT+U; where, spin-orbit interactions and noncollinear 3k antiferromagnetic behaviour have been included. The energy of atomic hydrogen adsorption for UO<sub>2</sub> (0.44 eV), NpO<sub>2</sub> (-0.47 eV), and PuO<sub>2</sub> (-1.71 eV) has been calculated, where the subsequent formation of an OH group is shown to distort the surface structure. The dissociation of hydrogen on the PuO<sub>2</sub> (011) surfaces has been found; however, UO<sub>2</sub> (011) and NpO<sub>2</sub> (011) surfaces are relatively inert. The recombination of hydrogen ions on the UO<sub>2</sub> (011) and NpO<sub>2</sub> (011) surfaces is highly-probable; whereas, hydroxide formation on the PuO<sub>2</sub> (011) surface has been shown. The results have consequences for fuel storage management.</p>

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