Probing the adsorption behavior of oxazole and isoxazole heterocyclic compounds onto B12N12nanocluster surface in gas and aqueous mediums through DFT calculations

2018 ◽  
Vol 32 (12) ◽  
pp. e4543 ◽  
Author(s):  
Zeinab Hamooleh ◽  
Alireza Salimi Beni ◽  
Ehsan Shakerzadeh
Keyword(s):  
Dft Calculations ◽  
Heterocyclic Compounds ◽  
Adsorption Behavior

Adsorption behavior of barium ions onto ZnO surfaces: Experiments associated with DFT calculations

2021 ◽  
Vol 1223 ◽  
pp. 128991 ◽  
Author(s):  
Babiker Abdulkhair ◽  
Mutaz Salih ◽  
Abueliz Modwi ◽  
Fatima Adam ◽  
Nuha Elamin ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Adsorption Behavior ◽  
Barium Ions

Theoretical study on the surface stabilities, electronic structures and water adsorption behavior of the Ta3N5(110) surface

2016 ◽  
Vol 18 (11) ◽  
pp. 7938-7945 ◽  
Author(s):  
Jiajia Wang ◽  
Aibin Ma ◽  
Zhaosheng Li ◽  
Jinghua Jiang ◽  
Jianyong Feng ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electronic Structures ◽  
Water Adsorption ◽  
Theoretical Study ◽  
Adsorption Behavior

DFT calculations were performed to study the surface stabilities, electronic structures and water adsorption behavior of the Ta3N5(100) surface.

Dissociative adsorption of a multifunctional compound on a semiconductor surface: a theoretical study of the adsorption of hydroxylamine on Ge(100)

2018 ◽  
Vol 20 (22) ◽  
pp. 15335-15343 ◽  
Author(s):  
Hyunkyung Park ◽  
Do Hwan Kim
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Theoretical Study ◽  
Dissociative Adsorption ◽  
Adsorption Behavior ◽  
Semiconductor Surface ◽  
Functional Theory

The adsorption behavior of hydroxylamine on a Ge(100) surface was investigated using density functional theory (DFT) calculations.

The adsorption behavior of lithium on spinel titanium oxide nanosheets with exposed (1−14) high-index facets

2020 ◽  
Vol 49 (40) ◽  
pp. 14180-14190
Author(s):  
Bing Zhao ◽  
Min Guo ◽  
Zhiqiang Qian ◽  
Jun Li ◽  
Zhijian Wu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Titanium Oxide ◽  
High Index ◽  
Adsorption Behavior

The adsorption behavior of H4Ti5O12 nanosheets was systematically investigated, and the reasons for the excellent recycling performance were elucidated via DFT calculations.

A new insight into the SO2 adsorption behavior of oxidized carbon materials using model adsorbents and DFT calculations

2019 ◽  
Vol 21 (18) ◽  
pp. 9181-9188 ◽  
Author(s):  
Xinxin Pi ◽  
Fei Sun ◽  
Jihui Gao ◽  
Zhibin Qu ◽  
Ani Wang ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Carbon Materials ◽  
Adsorption Behavior ◽  
So2 Adsorption ◽  
Oxidized Carbon ◽  
Insight Into ◽  
Model Adsorbents

O-doped carbon materials have been proven to be very effective for SO2 adsorption.

Adsorption Behavior of Congo Red onto Barium-Doped ZnO Nanoparticles: Correlation between Experimental Results and DFT Calculations

Langmuir ◽  
2021 ◽  
Author(s):  
Seyfeddine Rahali ◽  
Mohamed Ali Ben Aissa ◽  
Lotfi Khezami ◽  
Nuha Elamin ◽  
Mahamadou Seydou ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Zno Nanoparticles ◽  
Congo Red ◽  
Experimental Results ◽  
Adsorption Behavior ◽  
Doped Zno
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