Ambient rutile VO2(R) hollow hierarchitectures with rich grain boundaries from new-state nsutite-type VO2, displaying enhanced hydrogen adsorption behavior

Abstract Molecular dynamic simulations are conducted to understand the fracture properties of bicrystalline graphene sheets containing high angle grain boundaries. In our simulations, hydrogen atoms are adsorbed at the Stone–Wales defect on the grain boundaries. Hydrogenation of these defects alters the properties of grain boundaries. Using molecular dynamic modeling, the traction-separation laws of grain boundaries before and after hydrogenation are extracted. Our results show that the hydrogen adsorption site and hydrogen concentration are two factors which can significantly impact fracture toughness and strength of grain boundaries. Generally speaking, by increase in hydrogen concentration at the grain boundaries the fracture toughness and strength of the grain boundaries are reduced.

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Hydrogen Adsorption Behavior on Stainless Steel for Cooling Pipe in Fusion Reactor

Fusion Science & Technology ◽

10.13182/fst03-a360 ◽

2003 ◽

Vol 44 (2) ◽

pp. 359-363 ◽

Cited By ~ 4

Author(s):

Y. Oya ◽

Y. Makide ◽

K. Chiba ◽

S. Tanaka ◽

Y. Morimoto ◽

...

Keyword(s):

Stainless Steel ◽

Fusion Reactor ◽

Hydrogen Adsorption ◽

Adsorption Behavior ◽

Cooling Pipe

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Hydrogen Adsorption Behavior of Porous Materials Loaded with Metals

TANSO ◽

10.7209/tanso.2002.231 ◽

2002 ◽

Vol 2002 (205) ◽

pp. 231-237

Author(s):

Hideyuki Takagi ◽

Hiroaki Hatori ◽

Yasushi Soneda ◽

Yoshio Yamada

Keyword(s):

Porous Materials ◽

Hydrogen Adsorption ◽

Adsorption Behavior

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The mechanism of photodriven oxidation of CO over anatase and rutile TiO2 investigated from the hydrogen adsorption behavior

Applied Catalysis B Environmental ◽

10.1016/j.apcatb.2020.119169 ◽

2020 ◽

Vol 277 ◽

pp. 119169 ◽

Cited By ~ 3

Author(s):

Zhongming Wang ◽

Xiaoxiao Wang ◽

Hong Wang ◽

Xun Chen ◽

Wenxin Dai ◽

...

Keyword(s):

Hydrogen Adsorption ◽

Adsorption Behavior ◽

Oxidation Of Co ◽

Rutile Tio2

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First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

International Journal of Energy Research ◽

10.1002/er.5746 ◽

2020 ◽

Vol 44 (13) ◽

pp. 10970-10981

Author(s):

Yong Pan ◽

Shuang Chen

Keyword(s):

First Principles ◽

Hydrogen Adsorption ◽

Adsorption Behavior

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Investigation of the effect of oxygen-containing groups on the hydrogen adsorption behavior of CSCNTs using density functional theory

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2021.11.219 ◽

2021 ◽

Author(s):

Yang Li ◽

Huanpeng Liu ◽

Xiang Li ◽

Hangyi Yu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hydrogen Adsorption ◽

Adsorption Behavior ◽

Functional Theory ◽

Effect Of Oxygen

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Hydrogen adsorption on bimetallic PdAu(111) surface alloys: minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02589j ◽

2014 ◽

Vol 16 (43) ◽

pp. 23930-23943 ◽

Cited By ~ 20

Author(s):

Naoki Takehiro ◽

Ping Liu ◽

Andreas Bergbreiter ◽

Jens K. Nørskov ◽

R. Jürgen Behm

Keyword(s):

Dft Calculations ◽

Hydrogen Adsorption ◽

Adsorption Behavior ◽

Surface Alloys ◽

Ensemble Effects ◽

Periodic Dft Calculations ◽

Insight Into ◽

Periodic Dft

Microscopy and spectroscopy measurements together with periodic DFT calculations provide detailed insight into the adsorption behavior of hydrogen on disordered, but structurally well defined PdAu–Pd(111) surface alloys.

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