scholarly journals Hydrogen storage in Li, Na and Ca decorated and defective borophene: a first principles study

RSC Advances ◽  
2018 ◽  
Vol 8 (37) ◽  
pp. 20748-20757 ◽  
Author(s):  
Sandip Haldar ◽  
Sankha Mukherjee ◽  
Chandra Veer Singh
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Hydrogen Storage ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
Comprehensive Study

Herein, we present a comprehensive study of H2 storage in alkali metal decorated and defect containing 2D borophene using density functional theory calculations..

scholarly journals Advanced study of hydrogen storage by substitutional doping of Mn and Ti in Mg2Ni phase

2014 ◽  
Vol 5 ◽  
pp. A24 ◽  
Author(s):  
Omar Elkedim ◽  
Liwu Huang ◽  
David Bassir
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
First Principles ◽  
Density Functional ◽  
Lattice Site ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Substitutional Doping ◽  
The Stability ◽  
Ti Substitution

The substitutional doping of Mn and Ti in Mg2Ni phase has been investigated by first principles density functional theory calculations. The calculation of enthalpy of formation shows that among the four different lattice sites of Mg(6f), Mg(6i), Ni(3b) and Ni(3d) in Mg2Ni unit cell, the most preferable site of substitution of Mn in Mg2Ni lattice has been confirmed to be Mg(6i) lattice site. The most preferable site of Ti substitution in Mg2Ni lattice is Mg(6i) position and the stability of Ti-doped Mg2Ni decreases with the increase of substitution quantity of Ti for Mg.

SiGe/h-BN heterostructure with inspired electronic and optical properties: a first-principles study

2016 ◽  
Vol 4 (42) ◽  
pp. 10082-10089 ◽  
Author(s):  
Xianping Chen ◽  
Xiang Sun ◽  
D. G. Yang ◽  
Ruishen Meng ◽  
Chunjian Tan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
First Principles Study

The structure along with the electronic and optical properties of a SiGe/BN monolayer heterostructure were theoretically researched using density functional theory calculations.

scholarly journals Atomic and electronic structure of solids of Ge2Br2PN, Ge2I2PN, Sn2Cl2PN, Sn2Br2PN and Sn2I2PN inorganic double helices: a first principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (25) ◽  
pp. 14714-14719
Author(s):  
T. K. Bijoy ◽  
P. Murugan ◽  
Vijay Kumar
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
Double Helices ◽  
Atomic And Electronic Structure

We report the results of density functional theory calculations on the atomic and electronic structure of solids formed by assembling A2B2PN (A = Ge and Sn, B = Cl, Br, and I) inorganic double helices.

scholarly journals A first-principles study of the switching mechanism in GeTe/InSbTe superlattices

2020 ◽  
Vol 2 (11) ◽  
pp. 5209-5218
Author(s):  
Chiara Ribaldone ◽  
Daniele Dragoni ◽  
Marco Bernasconi
Keyword(s):  
Density Functional Theory ◽  
Power Consumption ◽  
Phase Change ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Switching Mechanism ◽  
Interfacial Phase ◽  
First Principles Study

Via density functional theory calculations, we devise a novel strain-engineered GeTe3/In3SbTe2 superlattice to reduce the power consumption of interfacial phase change memories.

scholarly journals In search of new reconstructions of (001) α-quartz surface: a first principles study

RSC Advances ◽  
2014 ◽  
Vol 4 (98) ◽  
pp. 55599-55603 ◽  
Author(s):  
Oleksandr I. Malyi ◽  
Vadym V. Kulish ◽  
Clas Persson
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Quartz Surface ◽  
Functional Theory ◽  
First Principles Study ◽  
Dynamics Simulations

Using Born–Oppenheimer molecular dynamics simulations and “static” density functional theory calculations, reconstructions of the (001) α-quartz surface are studied in detail.

First principles study of point defects in SnS

2014 ◽  
Vol 16 (47) ◽  
pp. 26176-26183 ◽  
Author(s):  
Brad D. Malone ◽  
Adam Gali ◽  
Efthimios Kaxiras
Keyword(s):  
Density Functional Theory ◽  
Point Defects ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Extensive Study ◽  
Functional Theory ◽  
First Principles Study

An extensive study of defects in SnS was performed using density functional theory calculations on large supercells.

Graphene bandgap induced by ferroelectric Pca21 HfO2 substrates: a first-principles study

2019 ◽  
Vol 21 (27) ◽  
pp. 15001-15006 ◽  
Author(s):  
George Alexandru Nemnes ◽  
Daniela Dragoman ◽  
Mircea Dragoman
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Orthorhombic Phase ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Space Group ◽  
First Principles Study

The electronic properties of graphene on top of ferroelectric HfO2 substrates in an orthorhombic phase with space group Pca21 are investigated using density functional theory calculations.

Catalytic reduction of SO2 by CO over Au4Pt2(CO)n and Au6Pt(CO)n clusters: a first-principles study

2017 ◽  
Vol 19 (43) ◽  
pp. 29278-29286 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei ◽  
Da-Yin Hua
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Catalytic Properties ◽  
Catalytic Reduction ◽  
Density Functional Theory Calculations ◽  
Bimetallic Clusters ◽  
Functional Theory ◽  
First Principles Study ◽  
Gold Platinum

The catalytic properties of the magic gold–platinum bimetallic clusters (Au4Pt2 and Au6Pt) for the reduction of SO2 by CO, without or with preadsorbing CO molecules, are investigated using density functional theory calculations.

Metalized B40fullerene as a novel material for storage and optical detection of hydrogen: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (62) ◽  
pp. 56907-56912 ◽  
Author(s):  
Chun-Sheng Liu ◽  
Xiao-Juan Ye ◽  
Xiangfu Wang ◽  
Xiaohong Yan
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Hydrogen Storage ◽  
First Principles ◽  
Density Functional ◽  
Optical Detection ◽  
Van Der Waals ◽  
Promising Candidate ◽  
Functional Theory ◽  
Novel Material

Based on (van der Waals corrected) density functional theory, we show that alkali metal (AM) adsorbed on B40can serve as a promising candidate not only for hydrogen storage, but also for hydrogen detection.

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

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