Encapsulation of atomic hydrogen and gaseous molecules in single-walled boron-nitrogen nanotubes: A computational study

2021 ◽  
pp. 152098
Author(s):  
Claudio Natalio Lima ◽  
H.O. Frota ◽  
Puspitapallab Chaudhuri ◽  
Angsula Ghosh
Keyword(s):  
Atomic Hydrogen ◽  
Computational Study ◽  
Boron Nitrogen

Inorganic graphenylene as a promising novel boron nitrogen membrane for hydrogen purification: a computational study

2017 ◽  
Vol 52 (17) ◽  
pp. 10285-10293 ◽  
Author(s):  
Jing Xu ◽  
Sainan Zhou ◽  
Pengpeng Sang ◽  
Jing Li ◽  
Lianming Zhao
Keyword(s):  
Computational Study ◽  
Hydrogen Purification ◽  
Boron Nitrogen

scholarly journals A combined experimental and computational study on the reaction dynamics of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and the formation of 1-penten-3-yne (CH2CHCCCH3; X1A′)

2019 ◽  
Vol 21 (40) ◽  
pp. 22308-22319 ◽  
Author(s):  
Chao He ◽  
Long Zhao ◽  
Aaron M. Thomas ◽  
Galiya R. Galimova ◽  
Alexander M. Mebel ◽  
...  
Keyword(s):  
Atomic Hydrogen ◽  
Mass Velocity ◽  
Computational Study ◽  
Center Of Mass ◽  
Reaction Dynamics ◽  
Contour Maps

Center-of-mass velocity flux contour maps for the reactions of 1-propynyl with ethylene for the atomic hydrogen loss leading to 1-penten-3-yne.

scholarly journals A computational study of the reactions of atomic hydrogen with fluoromethanes: kinetics and product channels

1997 ◽  
Vol 269 (1-2) ◽  
pp. 107-116 ◽  
Author(s):  
R.J. Berry ◽  
C.J. Ehlers ◽  
D.R. Burgess ◽  
M.R. Zachariah ◽  
P. Marshall
Keyword(s):  
Atomic Hydrogen ◽  
Computational Study

H2O and H2S adsorption by assistance of a heterogeneous carbon-boron-nitrogen nanocage: Computational study

2021 ◽  
pp. 1-9
Author(s):  
Xin Liu ◽  
Zahra Ahmadi
Keyword(s):  
Quantum Chemical ◽  
Energy Gap ◽  
Computational Study ◽  
Hydrogen Atoms ◽  
Acid Base ◽  
H2s Adsorption ◽  
Adsorbed Substance ◽  
Complex Formations ◽  
Boron Nitrogen ◽  
Activated Surface

A model of heterogeneous carbon-boron-nitrogen (C-B-N) nanocage was investigated in this work for adsorbing H2O and H2S substances. To achieve this goal, quantum chemical calculations were performed to obtain optimized configurations of substances towards the surface of nanocage. The calculations yielded three possible configurations for relaxing each of substances towards the surface. Formation of acid-base interactions between vacant orbitals of boron atom and full orbitals of each of oxygen and sulfur atoms yielded the strongest complexes of substance-nanocage in comparison with orientation of substances through their hydrogen atoms towards the surface of nanocage. As a consequence, formations of interacting H2O@C-B-N and H2S@C-B-N complexes were achievable, in which mechanism of action showed different strengths for the obtained complexes. Variations of molecular orbital features and corresponding energy gap and Fermi energy for the models before/after adsorption could help for detection of adsorbed substance through a sensor function. And finally, such C-B-N nanocage showed benefit of providing activated surface for efficient adsorption of each of H2O and H2S substance with possibility of differential adsorption regarding the strength of complex formations.

Catalytic CO oxidation on B-doped and BN co-doped penta-graphene: a computational study

2018 ◽  
Vol 20 (41) ◽  
pp. 26414-26421 ◽  
Author(s):  
Ranganathan Krishnan ◽  
Shiuan-Yau Wu ◽  
Hsin-Tsung Chen
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Boron Doped ◽  
Spin Polarized ◽  
Co Doped ◽  
Boron Nitrogen

The catalytic reaction of carbon monoxide oxidation on boron-doped and boron–nitrogen co-doped penta-graphene materials has been systematically studied by utilizing spin-polarized density functional theory (DFT) calculations.

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