Investigation of detection and adsorption properties of β-propiolactone with silicon and aluminum doped fullerene C60 using density functional theory

2020 ◽  
Vol 1217 ◽  
pp. 128346
Author(s):  
Cemal Parlak ◽  
Mustafa Tepe ◽  
Özge Bağlayan ◽  
Özgür Alver
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Properties ◽  
Fullerene C60 ◽  
Functional Theory

scholarly journals Large CO2 uptake on a monolayer of CaO

2017 ◽  
Vol 5 (5) ◽  
pp. 2110-2114 ◽  
Author(s):  
G. R. Berdiyorov ◽  
M. Neek-Amal ◽  
I. A. Hussein ◽  
M. E. Madjet ◽  
F. M. Peeters
Keyword(s):  
Density Functional Theory ◽  
Greenhouse Gases ◽  
Strong Interaction ◽  
Density Functional ◽  
Gas Adsorption ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
Co2 Uptake ◽  
Uptake Capacity ◽  
Functional Theory

Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity and is highly selective towards CO2 against other major greenhouse gases.

scholarly journals Ab initio study of aspirin adsorption on single-walled carbon and carbon nitride nanotubes

2017 ◽  
Vol 19 (11) ◽  
pp. 8076-8081 ◽  
Author(s):  
Yongju Lee ◽  
Dae-Gyeon Kwon ◽  
Gunn Kim ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Acetylsalicylic Acid ◽  
Ab Initio ◽  
Density Functional ◽  
Carbon Nitride ◽  
Adsorption Properties ◽  
Graphitic Carbon Nitride ◽  
Ab Initio Study ◽  
Functional Theory

Using density functional theory, we investigate the adsorption properties of acetylsalicylic acid (aspirin) on the outer surfaces of a (10,0) carbon nanotube (CNT) and a (8,0) triazine-based graphitic carbon nitride nanotube (CNNT).

scholarly journals Adsorption properties of NO molecules on the hexagonal LaCoO3 (0 0 1) surface: a density functional theory study

RSC Advances ◽  
2017 ◽  
Vol 7 (55) ◽  
pp. 34714-34721 ◽  
Author(s):  
Zhijie Liu ◽  
Yanxin Wang ◽  
Hongwei Gao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Properties ◽  
Density Functional Theory Study ◽  
No Adsorption ◽  
Functional Theory ◽  
Adsorption Sites

Six types of adsorption configurations, together with two different adsorption sites for NO adsorption on LaCoO3, were investigated via density functional theory.

scholarly journals Glycerol adsorption on a defected Pt6/Pt(100) substrate: a density functional theory investigation within the D3 van der Waals correction

RSC Advances ◽  
2017 ◽  
Vol 7 (28) ◽  
pp. 17122-17127 ◽  
Author(s):  
Polina Tereshchuk ◽  
Rafael C. Amaral ◽  
Yohanna Seminovski ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Van Der Waals ◽  
Adsorption Properties ◽  
Functional Theory

We report an ab initio investigation to obtain an improved atomistic understanding of the adsorption properties of glycerol on a defected Pt6/Pt(100) substrate.

scholarly journals Adsorption Properties of Oxygen onH-Capped (5, 5) Boron Nitride Nanotube (BNNT)- A Density Functional Theory

2011 ◽  
Vol 8 (2) ◽  
pp. 609-614 ◽  
Author(s):  
Mohammad T. Baei ◽  
F. Kaveh ◽  
P. Torabi ◽  
S. Zahra Sayyad- Alangi
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Boron Nitride ◽  
Density Functional ◽  
Stable State ◽  
Adsorption Properties ◽  
Boron Nitride Nanotube ◽  
Vertical Orientation ◽  
Functional Theory ◽  
The Density Functional Theory

The density functional theory (DFT) has been used to simultaneously investigate physic/chemi-sorption properties of oxygen on the (5, 5) boron nitride nanotube (BNNT). Geometry optimizations were carried out at B3LYP/6-31G*level of theory using gaussian 98 suites of program. physisorption of O2outside the BNNT with a vertical orientation to the tube axis above a boron atom is the most stable state of physisorption and its binding energy is -0.775 kcal/mol. In the chemisorption of O2molecule, the most stable state is above two adjacent B and N atoms of a hexagon with a B-N bond length of 2.503 Å and the binding energy of adsorbed oxygen atoms -14.389 kcal/mol. Based on these results, We also provide the effects of O2adsorption on the electronic properties of BNNTs.

Disclosing the microscopic mechanism and adsorption properties of CO2 capture in N-isopropylethylenediamine appended M2(dobpdc) series

2020 ◽  
Vol 22 (42) ◽  
pp. 24614-24623 ◽  
Author(s):  
Hui Zhang ◽  
Li-Ming Yang ◽  
Hui Pan ◽  
Eric Ganz
Keyword(s):  
Density Functional Theory ◽  
Co2 Capture ◽  
Density Functional ◽  
Adsorption Properties ◽  
Microscopic Mechanism ◽  
Functional Theory ◽  
First Time ◽  
Detailed Picture

The detailed picture of the microscopic mechanism for CO2 capture with N-isopropylethylenediamine grafted M2(dobpdc) has been determined for the first time via systematic computations with vdW corrected density functional theory.

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