scholarly journals Ab-initio study of dynamical properties of two dimensional MoS2 under strain

AIP Advances ◽  
2015 ◽  
Vol 5 (10) ◽  
pp. 107103 ◽  
Author(s):  
Himadri Soni ◽  
Prafulla K. Jha
Keyword(s):  
Ab Initio ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Dynamical Properties

Thermal Transport Property of Novel Two-dimensional Nitride Phosphorus: an ab initio Study

2021 ◽  
pp. 149463
Author(s):  
Bing Lv Calculation ◽  
Xiaona Hu ◽  
Ning Wang ◽  
Jia Song ◽  
Xuefei Liu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Transport Property ◽  
Thermal Transport ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Thermal Transport Property

Ab-initio study on the two-dimensional anisotropic monolayers ScXY (X =S, Se; Y = Cl, Br) for the photocatalytic water splitting applications with high carrier mobilities

2022 ◽  
Author(s):  
Fei-Yang Xu ◽  
Yu Zhou ◽  
tian zhang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Ab Initio ◽  
Water Splitting ◽  
Hierarchical Structures ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Photocatalytic Water Splitting ◽  
High Carrier

Metal oxyhalides have been broadly studied recently due to their hierarchical structures and promising functionalities. Herein, a thorough study of newly modeled monolayers ScXY (X = S, Se; Y =...

Ab initio study of a 2D h-BAs monolayer: a promising anode material for alkali-metal ion batteries

2019 ◽  
Vol 21 (33) ◽  
pp. 18328-18337 ◽  
Author(s):  
Nabil Khossossi ◽  
Amitava Banerjee ◽  
Younes Benhouria ◽  
Ismail Essaoudi ◽  
Abdelmajid Ainane ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Ab Initio ◽  
Anode Material ◽  
Metal Ion ◽  
Superior Performance ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Alkali Metal Ion ◽  
Key Steps ◽  
Selection Of

The selection of a suitable two dimensional anode material is one of the key steps in the development of alkali metal ion batteries to achieve superior performance with an ultrahigh rate of charging/discharging capability.

Ab initio study of energy-band modulation in graphene-based two-dimensional layered superlattices

2012 ◽  
Vol 22 (45) ◽  
pp. 23821 ◽  
Author(s):  
Yang Xu ◽  
Yunlong Liu ◽  
Huabin Chen ◽  
Xiao Lin ◽  
Shisheng Lin ◽  
...  
Keyword(s):  
Ab Initio ◽  
Energy Band ◽  
Two Dimensional ◽  
Ab Initio Study

Two-Dimensional H2O−Cl2and H2O−Br2Potential Surfaces:  An Ab Initio Study of Ground and Valence Excited Electronic States

2008 ◽  
Vol 112 (1) ◽  
pp. 89-96 ◽  
Author(s):  
Ramón Hernández-Lamoneda ◽  
Victor Hugo Uc Rosas ◽  
Margarita I. Bernal Uruchurtu ◽  
Nadine Halberstadt ◽  
Kenneth C. Janda
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Excited Electronic States

Widely tunable band gaps of graphdiyne: an ab initio study

2014 ◽  
Vol 16 (19) ◽  
pp. 8935-8939 ◽  
Author(s):  
Jahyun Koo ◽  
Minwoo Park ◽  
Seunghyun Hwang ◽  
Bing Huang ◽  
Byungryul Jang ◽  
...  
Keyword(s):  
Ab Initio ◽  
First Principles ◽  
Atomic Layer ◽  
Band Gaps ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Ab Initio Study ◽  
Carbon Networks ◽  
Hybrid Carbon

Functionalization of graphdiyne, a two-dimensional atomic layer of sp–sp2 hybrid carbon networks, was investigated through first-principles calculations.

scholarly journals Ab-initio study of ReCN in the bulk and as a new two dimensional material

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
J. Guerrero-Sánchez ◽  
Noboru Takeuchi ◽  
A. Reyes-Serrato
Keyword(s):  
Ab Initio ◽  
Two Dimensional ◽  
Ab Initio Study

scholarly journals ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases

Molecules ◽  
2020 ◽  
Vol 25 (23) ◽  
pp. 5722
Author(s):  
Christopher Peschel ◽  
Christian Dreßler ◽  
Daniel Sebastiani
Keyword(s):  
Ab Initio ◽  
Solid Phase ◽  
Temperature Limit ◽  
Proton Conduction ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Ab Initio Study ◽  
Hydrogen Bond Networks ◽  
Different Temperatures ◽  
Dynamical Properties

The research in storage and conversion of energy is an everlasting process. The use of fuel cells is very tempting but up to now there are still several conceptual challenges to overcome. Especially, the requirement of liquid water causes difficulties due to the temperature limit. Therefore, imidazoles and triazoles are increasingly investigated in a manifold of experimental and theoretical publications as they are both very promising in overcoming this problem. Recently, triazoles were found to be superior to imidazoles in proton conduction. An ab-initio molecular dynamics simulation of pure triazole phases for investigating the behavior of both tautomer species of the triazole molecule has never been done. In this work, we investigate the structural and dynamical properties of two different solid phases and the liquid phase at two different temperatures. We are able to show how the distinct tautomers contribute to the mechanism of proton conduction, to compute dynamical properties of the four systems and to suggest a mechanism of reorientation in solid phase.

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