scholarly journals First-principles study of the effect of dopants (Pd, Ni) on the formation and desorption of T2O from a Li2TiO3 (001) surface

RSC Advances ◽  
2019 ◽  
Vol 9 (15) ◽  
pp. 8490-8497 ◽  
Author(s):  
Yiyu Fang ◽  
Xianggang Kong ◽  
You Yu ◽  
Xiaotong Zhang ◽  
Xiaojun Chen ◽  
...  
Keyword(s):  
First Principles ◽  
Tritiated Water ◽  
First Principles Calculations ◽  
Elastic Band ◽  
First Principles Study ◽  
Band Method ◽  
Effect Of Pd

We investigated the effect of Pd and Ni dopants on the formation and desorption of tritiated water (T2O) molecules from the Li2TiO3 (001) surface using first-principles calculations coupled with the climbing-image nudged elastic band method.

scholarly journals Effects of Mo alloying on stability and diffusion of hydrogen in the Nb16H phase: a first-principles investigation

RSC Advances ◽  
2019 ◽  
Vol 9 (34) ◽  
pp. 19495-19500 ◽  
Author(s):  
Dianhui Wang ◽  
Yang Wu ◽  
Zhenzhen Wan ◽  
Feng Wang ◽  
Zhongmin Wang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Structural Stability ◽  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Calculations ◽  
Elastic Band ◽  
Diffusion Behavior ◽  
Band Method ◽  
And Diffusion ◽  
Diffusion Of Hydrogen

First-principles calculations and climbing-image nudged elastic band method were used to investigate the effects of Mo alloying on the structural stability, mechanical properties, and hydrogen-diffusion behavior of Nb.

First-Principles Study on Diffusion of Cd in CuInSe2

2013 ◽  
Vol 1538 ◽  
pp. 21-25 ◽  
Author(s):  
Tsuyoshi Maeda ◽  
Takahiro Wada
Keyword(s):  
Activation Energy ◽  
First Principles ◽  
First Principles Calculations ◽  
Migration Energy ◽  
Elastic Band ◽  
First Principles Study ◽  
Cu Migration ◽  
And Migration ◽  
In Cis ◽  
Migration Pathways

ABSTRACTWe have investigated the migration energy of Cd atom in CuInSe2 (CIS) with a Cu vacancy by first-principles calculations. The activation energy of Cd migration in CIS and migration pathways are obtained by means of the combination of linear and quadratic synchronous transit (LST/QST) methods and nudged elastic band (NEB) method. The theoretical migration energy of Cd atom in CIS is 0.99 eV. The migration energy of Cd atom (Cd→VCu) in CIS is comparable to that of Cu migration (Cu→VCu) in CIS (1.06 eV). This result indicates that Cd diffusion in CIS easily occurs like Cu diffusion.

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

RSC Advances ◽  
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.

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

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...

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

RSC Advances ◽  
2017 ◽  
Vol 7 (65) ◽  
pp. 41057-41062 ◽  
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.

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

2018 ◽  
Vol 6 (25) ◽  
pp. 12004-12011 ◽  
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.

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

RSC Advances ◽  
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.

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

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.

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

2020 ◽  
Vol 22 (4) ◽  
pp. 2498-2508 ◽  
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.

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

2018 ◽  
Vol 6 (45) ◽  
pp. 22721-22730 ◽  
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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