Adsorption behavior of N3-CNT towards SF6 decomposed species: a DFT study

2018 ◽  
Author(s):  
QIANG YAO ◽  
YULONG MIAO
Keyword(s):  
Adsorption Behavior ◽  
Dft Study

Adsorption behavior of Rh-doped MoS2 monolayer towards SO2, SOF2, SO2F2 based on DFT study

2020 ◽  
Vol 122 ◽  
pp. 114224 ◽  
Author(s):  
Xianxian Gui ◽  
Qu Zhou ◽  
Shudi Peng ◽  
Lingna Xu ◽  
Wen Zeng
Keyword(s):  
Adsorption Behavior ◽  
Dft Study ◽  
Mos2 Monolayer

scholarly journals Adsorption Behavior of Cellulose and Its Derivatives toward Ag(I) in Aqueous Medium: An AFM, Spectroscopic, and DFT Study

Langmuir ◽  
2015 ◽  
Vol 31 (45) ◽  
pp. 12390-12400 ◽  
Author(s):  
Chuantao Zhu ◽  
Illia Dobryden ◽  
Jens Rydén ◽  
Sven Öberg ◽  
Allan Holmgren ◽  
...  
Keyword(s):  
Aqueous Medium ◽  
Adsorption Behavior ◽  
Dft Study

scholarly journals Adsorption behavior of 2, 3, 7, 8-tetrachlorodibenzo-p-dioxin on pristine and doped black phosphorene: A DFT study

Chemosphere ◽  
2017 ◽  
Vol 185 ◽  
pp. 509-517 ◽  
Author(s):  
Hong-ping Zhang ◽  
Jia-liang Hou ◽  
Yaobin Wang ◽  
Ping-ping Tang ◽  
Ya-ping Zhang ◽  
...  
Keyword(s):  
Adsorption Behavior ◽  
Dft Study ◽  
Black Phosphorene ◽  
Tetrachlorodibenzo P Dioxin

scholarly journals Adsorption Behavior of Nucleobases on Doped MoS2 Monolayer: A DFT Study

2019 ◽  
Vol 123 (51) ◽  
pp. 30949-30957 ◽  
Author(s):  
Huiru Yang ◽  
Yang Liu ◽  
Chenshan Gao ◽  
Lei Meng ◽  
Yufei Liu ◽  
...  
Keyword(s):  
Adsorption Behavior ◽  
Dft Study ◽  
Mos2 Monolayer

Adsorption behavior of SO 2 on vacancy-defected graphene: A DFT study

2017 ◽  
Vol 109 ◽  
pp. 40-45 ◽  
Author(s):  
Qingxiao Zhou ◽  
Weiwei Ju ◽  
Xiangying Su ◽  
Yongliang Yong ◽  
Xiaohong Li
Keyword(s):  
Adsorption Behavior ◽  
Dft Study ◽  
Defected Graphene

scholarly journals Co-adsorption of O2 and H2O on Al(111) surface: a vdW-DFT study

RSC Advances ◽  
2016 ◽  
Vol 6 (83) ◽  
pp. 79836-79843 ◽  
Author(s):  
Xin Wei ◽  
Chaofang Dong ◽  
Zhanghua Chen ◽  
Kui Xiao ◽  
Xiaogang Li
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Van Der Waals ◽  
Co Adsorption ◽  
Adsorption Behavior ◽  
Dft Study ◽  
First Principles Calculations ◽  
Functional Theory

Using first-principles calculations based on van der Waals density functional theory, we systematically studied the co-adsorption behavior of H2O and O2 on Al(111) surfaces.

Investigation of Sarin Nerve Agent Adsorption Behavior on BN Nanostructures: DFT Study

2018 ◽  
Vol 29 (4) ◽  
pp. 757-765 ◽  
Author(s):  
Rasool Amirkhani ◽  
Mohammad Hassan Omidi ◽  
Reza Abdollahi ◽  
Hamed Soleymanabadi
Keyword(s):  
Nerve Agent ◽  
Adsorption Behavior ◽  
Dft Study ◽  
Bn Nanostructures

DFT study on the adsorption behavior and electronic response of AlN nanotube and nanocage toward toxic halothane gas

2018 ◽  
Vol 98 ◽  
pp. 53-59 ◽  
Author(s):  
R. Mohammadi ◽  
A. Hosseinian ◽  
E. Saedi Khosroshahi ◽  
L. Edjlali ◽  
E. Vessally
Keyword(s):  
Adsorption Behavior ◽  
Dft Study ◽  
Electronic Response
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