Two-Dimensional Fluorine Distribution in a Heavily Distorted Perovskite Nickel Oxyfluoride Revealed by First-Principles Calculation

2019 ◽  
Vol 123 (51) ◽  
pp. 31190-31195
Author(s):  
Yuji Kurauchi ◽  
Tsukasa Katayama ◽  
Akira Chikamatsu ◽  
Tetsuya Hasegawa
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Two Dimensional

Iron incorporation affecting the structure and boosting catalytic activity of β-Co(OH)2: exploring the reaction mechanism of ultrathin two-dimensional carbon-free Fe3O4-decorated β-Co(OH)2nanosheets as efficient oxygen evolution electrocatalysts

2017 ◽  
Vol 5 (15) ◽  
pp. 6849-6859 ◽  
Author(s):  
Fengzhan Sun ◽  
Linbo Li ◽  
Guo Wang ◽  
Yuqing Lin
Keyword(s):  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Oxygen Evolution ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Iron Incorporation

Ultrathin two-dimensional Fe3O4-decorated β-Co(OH)2nanosheets are synthesized for oxygen evolution reaction and reaction mechanism is explored by first principles calculation.

Rational Design of Two-Dimensional Magnetic Chromium Borides Based on First-Principles Calculation

2021 ◽  
Vol 38 (2) ◽  
pp. 027501
Author(s):  
Yi-Lin Zhang ◽  
Yue-Yu Zhang ◽  
Jin-Yang Ni ◽  
Ji-Hui Yang ◽  
Hong-Jun Xiang ◽  
...  
Keyword(s):  
First Principles ◽  
Rational Design ◽  
First Principles Calculation ◽  
Two Dimensional

scholarly journals Stable sandwich structures of two-dimensional iron borides FeBxalloy: a first-principles calculation

RSC Advances ◽  
2017 ◽  
Vol 7 (48) ◽  
pp. 30320-30326 ◽  
Author(s):  
Shao-Gang Xu ◽  
Yu-Jun Zhao ◽  
Xiao-Bao Yang ◽  
Hu Xu
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Sandwich Structures ◽  
Wide Band ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Wide Band Gap ◽  
Electronic And Optical Properties ◽  
Wide Band Gap Semiconductors

Multilayer iron borides FeBx(x= 4, 6, 8, 10) are wide-band-gap semiconductors; the electronic and optical properties of these semiconductors may be modulated by biaxial strains.

Transition metal doping activated basal-plane catalytic activity of two-dimensional 1T’-ReS2 for hydrogen evolution reaction: a first-principles calculation study

Nanoscale ◽  
2019 ◽  
Vol 11 (21) ◽  
pp. 10402-10409 ◽  
Author(s):  
Jing Pan ◽  
Rui Wang ◽  
Xiaoyong Xu ◽  
Jingguo Hu ◽  
Liang Ma
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Basal Plane ◽  
First Principles Calculation ◽  
Transition Metal Doping ◽  
Two Dimensional ◽  
Cr Doping

Non-noble transition metals Mo and Cr doping greatly enhances the basal-plane catalytic activity of two-dimensional 1T′-ReS2 for hydrogen evolution reaction as comparable with those of Pt-doping.

Two-dimensional few-layered Janus diamond nanofilms with boron-terminated surfaces: First-principles calculation

2021 ◽  
Vol 722 ◽  
pp. 138570
Author(s):  
Chunling Zhang ◽  
Zhaolong Sun ◽  
Nan Gao ◽  
Da Li ◽  
Hongdong Li
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Two Dimensional

Electronic properties of two-dimensional ZnO atomically sheet on Cu substrate: a first-principles study

2014 ◽  
Vol 28 (26) ◽  
pp. 1450204 ◽  
Author(s):  
Fayyaz Hussain ◽  
M. Imran ◽  
Y. Q. Cai ◽  
Hafeez Ullah ◽  
Abdul Shakoor ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Schottky Contact ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Cu Substrate ◽  
Conduction Bands ◽  
Structural And Electronic Properties ◽  
Potential Applications

Bulk ZnO has traditionally been regarded as multifunctional materials for energy and optoelectronics applications. Recently, exploring this material at the nanoscale has been reported and seeking a proper substrate is highly desired. In this work, the structural and electronic properties of graphene like ZnO two-dimensional (2D) monolayer are investigated by first principles calculation based on density functional theory. The alignment of the valence and conduction bands of ZnO with the state of Cu substrate is analyzed. Particularly the attention has been focused on the establishment of a Schottky contact and interfacial charge transfer between the 2D ZnO monolayer and Cu substrate. It is predicted that the electronic charges are accumulated on the Zn and O atoms due to d–d hybridization between Cu and Zn . Our study reveals that the significant interaction between the ZnO and Cu can greatly modify the electronic properties of the ZnO and suggests potential applications in nanoelectronic devices.

First-principles calculation of the electronic and optical properties of a new two-dimensional carbon allotrope: tetra-penta-octagonal graphene

2019 ◽  
Vol 21 (44) ◽  
pp. 24758-24767 ◽  
Author(s):  
Debaprem Bhattacharya ◽  
Debnarayan Jana
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Carbon Allotrope ◽  
Electronic And Optical Properties

A novel sp2 hybridized planar 2D carbon allotrope consisting of tetra, penta and octagonal (TPO) rings is proposed in this work.

scholarly journals Activation of Phosphorene-like Two-dimensional GeSe for Efficient Electrocatalytic Nitrogen Reduction via States Filtering of Ru

2021 ◽  
Author(s):  
Yongqing Cai ◽  
Zheng Shu
Keyword(s):  
First Principles ◽  
Reduction Reaction ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Nitrogen Reduction ◽  
Harsh Conditions ◽  
Nitrogen Bond

Nitrogen reduction reaction (NRR) which converts nitrogen (N2) to ammonia (NH3) normally requires harsh conditions to break the bound nitrogen bond. Herein, via first-principles calculation we reveal that a superior...

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