scholarly journals Interaction of hydrated metals with chemically modified hexagonal boron nitride quantum dots: wastewater treatment and water splitting

2020 ◽  
Vol 22 (4) ◽  
pp. 2566-2579 ◽  
Author(s):  
H. Abdelsalam ◽  
W. O. Younis ◽  
V. A. Saroka ◽  
N. H. Teleb ◽  
S. Yunoki ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Wastewater Treatment ◽  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
Functional Theory ◽  
Chemically Modified

The electronic and adsorption properties of chemically modified square hexagonal boron nitride quantum dots are investigated using density functional theory calculations.

STRONGLY AND WEAKLY INTERACTING CONFIGURATIONS OF HEXAGONAL BORON NITRIDE ON NICKEL

2015 ◽  
Vol 22 (06) ◽  
pp. 1550078 ◽  
Author(s):  
ABBAS EBNONNASIR ◽  
SUNEEL KODAMBAKA ◽  
CRISTIAN V. CIOBANU
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Theory Calculations ◽  
Stable Configuration ◽  
Weakly Bound ◽  
Functional Theory ◽  
The Stability ◽  
Insulating Properties

Using density functional theory calculations with van der Waals corrections, we have investigated the stability and electronic properties of monolayer hexagonal boron nitride (hBN) on the Ni (111) surface. We have found that hBN can bind either strongly (chemisorption) or weakly to the substrate with metallic or insulating properties, respectively. While the more stable configuration is the chemisorbed structure, many weakly bound (physisorbed) states can be realized via growth around an hBN nucleus trapped in an off-registry position. This finding provides an explanation for seemingly contradictory sets of reports on the configuration of hBN on Ni (111).

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.

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