Stability and Vibrations of Guest Molecules in the Type II Clathrate Hydrate: A First-Principles Study of Solid Phase

2015 ◽  
Vol 119 (27) ◽  
pp. 7063-7069 ◽  
Author(s):  
Xiaoxiao Cao ◽  
Yan Su ◽  
Jijun Zhao
Keyword(s):  
First Principles ◽  
Solid Phase ◽  
Clathrate Hydrate ◽  
Type Ii ◽  
Guest Molecules ◽  
First Principles Study

First-principles study on the type-II g-C6N6/GaS heterojunction: A promising photocatalyst for water splitting

2020 ◽  
Vol 110 ◽  
pp. 108157
Author(s):  
Meng Sun ◽  
Xiumei Wei ◽  
Jianmin Zhang ◽  
Yuhong Huang ◽  
Gangqiang Zhu
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Type Ii ◽  
First Principles Study

A promising blue phosphorene/C2N van der Waals type-II heterojunction as a solar photocatalyst: a first-principles study

2020 ◽  
Vol 22 (2) ◽  
pp. 615-623 ◽  
Author(s):  
Chong Li ◽  
Ying Xu ◽  
Wei Sheng ◽  
Wen-Jin Yin ◽  
Guo-Zheng Nie ◽  
...  
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Van Der Waals ◽  
Type Ii ◽  
First Principles Study ◽  
Carrier Separation ◽  
Solar Photocatalyst ◽  
Effective Carrier ◽  
Blue Phosphorene

An appropriate band structure and effective carrier separation are very important for the performance of a solar photocatalyst.

Robust type-II BP/AlN van der Waals heterostructure:a first-principles study

2021 ◽  
pp. 138989
Author(s):  
Lan Meng ◽  
Qinqin Huang ◽  
Chunsheng Liu ◽  
Heng Li ◽  
Wei Yan ◽  
...  
Keyword(s):  
First Principles ◽  
Van Der Waals ◽  
Type Ii ◽  
First Principles Study

The PtSe2/GaN van der Waals heterostructure photocatalyst with type II alignment: A first-principles study

2021 ◽  
Vol 624 ◽  
pp. 118332 ◽  
Author(s):  
Xianghui Meng ◽  
Yanqing Shen ◽  
Jiajia Liu ◽  
Lingling Lv ◽  
Xin Yang ◽  
...  
Keyword(s):  
First Principles ◽  
Van Der Waals ◽  
Type Ii ◽  
First Principles Study ◽  
Van Der Waals Heterostructure

The InSe/SiH type-II van der Waals heterostructure as a promising water splitting photocatalyst: a first-principles study

2020 ◽  
Vol 22 (37) ◽  
pp. 21436-21444
Author(s):  
Wei Sheng ◽  
Ying Xu ◽  
Mingwei Liu ◽  
Guozheng Nie ◽  
Junnian Wang ◽  
...  
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
First Principles ◽  
High Efficiency ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
First Principles Study ◽  
Van Der Waals Heterostructure

The type-II band alignment promotes InSe/SiH as a high efficiency photocatalyst for water splitting in visible light.

Isoxazole Hydrate

1974 ◽  
Vol 52 (18) ◽  
pp. 3193-3195 ◽  
Author(s):  
S. R. Gough ◽  
S. K. Garg ◽  
J. A. Ripmeester ◽  
D. W. Davidson
Keyword(s):  
Clathrate Hydrate ◽  
Type Ii ◽  
Dielectric Studies ◽  
Guest Molecules ◽  
X Ray ◽  
Typical Type

X-Ray, n.m.r., and dielectric studies show that the hydrate of isoxazole is a typical type II clathrate hydrate in structure, in reorientation rates of host and guest molecules, and in composition.

scholarly journals First-principles study on optoelectronic properties of Cs2PbX4–PtSe2 van der Waals heterostructures

RSC Advances ◽  
2022 ◽  
Vol 12 (4) ◽  
pp. 2292-2299
Author(s):  
Xue Li ◽  
Liyuan Wu ◽  
Shuying Cheng ◽  
Changcheng Chen ◽  
Pengfei Lu
Keyword(s):  
Energy Level ◽  
First Principles ◽  
Van Der Waals ◽  
Optoelectronic Properties ◽  
Type Ii ◽  
Van Der Waals Heterostructures ◽  
First Principles Study

Energy level graphs of the monolayer PtSe2 and Cs2PbX4 in the (a) precontact and (b) contact. The Cs2PbBr4–PtSe2 heterostructure has a type-II level alignment which is conducive to spontaneously driving the holes and electrons to move forward in opposite directions.

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