Effect of impurity carbon and oxygen atoms on the behavior of hydrogen in vanadium in a fusion environment: A first-principles study

We have investigated the effect of impurity X (X = C and O) atoms on the behavior of hydrogen in vanadium, which is an ideal structural material for nuclear fusion reactors, by first-principles calculations. We found that (1) in bulk V, the interaction between an interstitial H atom and an X atom is repulsive, and the interaction with O is much stronger than that with C. (2) The X–vacancy (vac) cluster can act as a center for capturing H in V. The C-vac cluster can trap as many as two H atoms, while the O–vac cluster can capture up to four H atoms. (3) C and O impurities can effectively decrease the trapping energy of a single H atom in a vacancy. The H-trapping energies in the C–vac and O–vac complexes are 0.88 eV and 0.46 eV, respectively, both of which are lower than those in the X-free vacancy. (4) Both H–X and X-metal interactions affect the H solubility in V. The above results provide important information for application of vanadium as a structural material for nuclear fusion tokamaks.

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First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽

10.1039/d1ra04534b ◽

2021 ◽

Vol 11 (42) ◽

pp. 26432-26443

Author(s):

Chol-Hyok Ri ◽

Yun-Sim Kim ◽

Un-Gi Jong ◽

Yun-Hyok Kye ◽

Se-Hun Ryang ◽

...

Keyword(s):

Optical Properties ◽

Water Splitting ◽

Potassium Iodide ◽

Solid Solutions ◽

First Principles ◽

Lead Free ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

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Mechanisms of bismuth-activated near-infrared photoluminescence - a first-principles study on the MXCl3 series

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01632f ◽

2021 ◽

Author(s):

Qiaoling Chen ◽

Weiguo Jing ◽

Yau-Yuen Yeung ◽

Min Yin ◽

Chang-Kui Duan

Keyword(s):

First Principles ◽

Valence State ◽

Near Infrared ◽

Site Occupancy ◽

First Principles Calculations ◽

First Principles Study

Bismuth dopants have attracted intensive studies experimentally for their extremely broad nearinfrared luminescence. Here we performed first-principles calculations to investigate the site occupancy and valence state by taking the condition...

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First-principles study of the adsorption of oxygen atoms on copper nanowires

Science China Physics Mechanics and Astronomy ◽

10.1007/s11433-011-4623-3 ◽

2012 ◽

Vol 55 (3) ◽

pp. 413-418 ◽

Cited By ~ 6

Author(s):

LiangCai Ma ◽

JianMin Zhang ◽

KeWei Xu

Keyword(s):

First Principles ◽

Copper Nanowires ◽

First Principles Study ◽

Oxygen Atoms

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Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

RSC Advances ◽

10.1039/c7ra06939a ◽

2017 ◽

Vol 7 (65) ◽

pp. 41057-41062 ◽

Cited By ~ 1

Author(s):

Xiaofeng Yang ◽

Zongbao Li ◽

Xinyu Li ◽

Ao Wang ◽

Lichao Jia ◽

...

Keyword(s):

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

First Principles ◽

Relative Stability ◽

Reduction Reaction ◽

First Principles Calculations ◽

First Principles Study

The oxygen reduction reaction properties on PdO and Zr-doped PdO surfaces, and the relative stability of the concerned surfaces, have been studied by first-principles calculations.

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Oxide-ion conduction via interstitials in scheelite-type LaNbO4: a first-principles study

Journal of Materials Chemistry A ◽

10.1039/c8ta02859a ◽

2018 ◽

Vol 6 (25) ◽

pp. 12004-12011 ◽

Cited By ~ 6

Author(s):

Kazuaki Toyoura ◽

Yusuke Sakakibara ◽

Tatsuya Yokoi ◽

Atsutomo Nakamura ◽

Katsuyuki Matsunaga

Keyword(s):

First Principles ◽

First Principles Calculations ◽

Ion Conduction ◽

First Principles Study ◽

Oxide Ion Conduction ◽

Oxide Ion

The interstitial oxide-ion mechanism in scheelite-type lanthanum niobate has theoretically been analyzed using first-principles calculations.

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First-principles study of Ni adatom migration on graphene with vacancies

RSC Advances ◽

10.1039/c9ra00999j ◽

2019 ◽

Vol 9 (33) ◽

pp. 18823-18834

Author(s):

E. E. Hernández-Vázquez ◽

F. Munoz ◽

S. López-Moreno ◽

J. L. Morán-López

Keyword(s):

First Principles ◽

First Principles Calculations ◽

P Adsorption ◽

First Principles Study ◽

And Diffusion

Adsorption and diffusion of Ni atom over graphene with a vacancy were studied using first-principles calculations.

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First-principles study on the selective hydrogenation of the CO and CC bonds of acrolein on Pt–M–Pt (M = Pt, Cu, Ni, Co) surfaces

Physical Chemistry Chemical Physics ◽

10.1039/d0cp01903h ◽

2020 ◽

Vol 22 (26) ◽

pp. 14645-14650

Author(s):

Ting Fan ◽

Mingying Sun ◽

Yongfei Ji

Keyword(s):

Selective Hydrogenation ◽

First Principles ◽

First Principles Calculations ◽

First Principles Study

Selective hydrogenation of the CO and CC bonds of acrolein on Pt–M–Pt (M = Pt, Cu, Ni, Co) surfaces has been investigated with first-principles calculations to understand the trends of the activity and selectivity of the reaction.

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Electronic and magnetic properties of the Janus MoSSe/WSSe superlattice nanoribbon: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05984a ◽

2020 ◽

Vol 22 (4) ◽

pp. 2498-2508 ◽

Cited By ~ 2

Author(s):

Lingling Yu ◽

Shoutian Sun ◽

Xiang Ye

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

Period Length ◽

First Principles Calculations ◽

Ribbon Width ◽

Electronic And Magnetic Properties ◽

First Principles Study ◽

Structure Properties

The electronic structure properties of Janus MoSSe/WSSe superlattice nanoribbons (SLNRs) are investigated by first-principles calculations. The ribbon width, combination ratio and period length have a great effect on the properties of the SLNRs.

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Preferential proton conduction along a three-dimensional dopant network in yttrium-doped barium zirconate: a first-principles study

Journal of Materials Chemistry A ◽

10.1039/c8ta08283a ◽

2018 ◽

Vol 6 (45) ◽

pp. 22721-22730 ◽

Cited By ~ 8

Author(s):

Kazuaki Toyoura ◽

Weijie Meng ◽

Donglin Han ◽

Tetsuya Uda

Keyword(s):

First Principles ◽

Three Dimensional ◽

Proton Conduction ◽

Atomic Scale ◽

Barium Zirconate ◽

First Principles Calculations ◽

First Principles Study

The atomic-scale picture of proton conduction in highly doped barium zirconate has theoretically been clarified using first-principles calculations.

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Polarization effects on the interfacial conductivity in LaAlO3/SrTiO3heterostructures: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07581e ◽

2016 ◽

Vol 18 (9) ◽

pp. 6831-6838 ◽

Cited By ~ 27

Author(s):

Maziar Behtash ◽

Safdar Nazir ◽

Yaqin Wang ◽

Kesong Yang

Keyword(s):

First Principles ◽

Carrier Density ◽

Uniaxial Strain ◽

First Principles Calculations ◽

Electron Carrier ◽

Polarization Effects ◽

First Principles Study

First-principles calculations predict the normalized electron carrier density (μ/μ0), the mobility (m*/m0), and the conductivity (σ/σ0) in LaAlO3/SrTiO3as a function of uniaxial strain.

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