The catalytic performance of metal‐free defected carbon catalyst towards acetylene hydrochlorination revealed from first‐principles calculation

2020 ◽  
Vol 120 (24) ◽  
Author(s):  
Sajjad Ali ◽  
Muhammad Baber Azam Khan ◽  
Said Alam Khan ◽  
Noora
Keyword(s):  
First Principles ◽  
Catalytic Performance ◽  
First Principles Calculation ◽  
Carbon Catalyst ◽  
Acetylene Hydrochlorination ◽  
Metal Free

Wheat flour-derived N-doped mesoporous carbon extrudate as superior metal-free catalysts for acetylene hydrochlorination

2018 ◽  
Vol 54 (6) ◽  
pp. 623-626 ◽  
Author(s):  
Guojun Lan ◽  
Yan Wang ◽  
Yiyang Qiu ◽  
Xiaolong Wang ◽  
Ji Liang ◽  
...  
Keyword(s):  
Wheat Flour ◽  
Mesoporous Carbon ◽  
Catalytic Performance ◽  
Mesoporous Carbons ◽  
Acetylene Hydrochlorination ◽  
Metal Free

The As metal free catalysts, the wheat flour/gluten derived granular N-doped mesoporous carbons featured superior catalytic performance for acetylene hydrochlorination.

Cu-induced spin polarization in tris(8-hydroxyquinoline) aluminum

2015 ◽  
Vol 29 (25n26) ◽  
pp. 1542010
Author(s):  
Huimin Yuan ◽  
Fenggong Wang ◽  
Feng Jiang ◽  
Wanfeng Xie ◽  
Xijian Zhang ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Spin Polarization ◽  
Magnetic Moment ◽  
First Principles ◽  
First Principles Calculation ◽  
Structural Distortion ◽  
Related Phenomenon ◽  
Metal Free ◽  
Magnetic Metal ◽  
Strong Spin

Cu-induced spin polarization in tris(8-hydroxyquinoline) aluminum [Formula: see text] has been studied by first-principles calculation. The entanglement between an electron transfer from Cu to [Formula: see text] and a structural distortion of the [Formula: see text] molecule gives rise to a strong spin polarization in this originally nonmagnetic molecule [Formula: see text]. The calculated total magnetic moment mainly resides on the [Formula: see text] molecule [Formula: see text], while that on Cu is moderate [Formula: see text]. The finding of a spin polarization induced by the nonmagnetic element Cu is helpful for understanding of spin-related phenomenon in [Formula: see text] and potentially enabling future magnetic-metal-free organic spintronics.

C2N: an excellent catalyst for the hydrogen evolution reaction

2018 ◽  
Vol 20 (44) ◽  
pp. 27970-27974 ◽  
Author(s):  
Song Yu ◽  
Yong-Chao Rao ◽  
Hong-Hui Wu ◽  
Xiang-Mei Duan
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Catalytic Performance ◽  
First Principles Calculations ◽  
Metal Free

Based on first-principles calculations, we study the hydrogen evolution reaction (HER) on metal-free C2N and make efforts to improve its catalytic performance.

Catalytic CO2 reduction to valuable chemicals using NiFe-based nanoclusters: a first-principles theoretical evaluation

2017 ◽  
Vol 19 (41) ◽  
pp. 28344-28353 ◽  
Author(s):  
Li Gong ◽  
Jie-Jie Chen ◽  
Yang Mu
Keyword(s):  
Noble Metal ◽  
First Principles ◽  
Co2 Reduction ◽  
Catalytic Performance ◽  
Theoretical Evaluation ◽  
Metal Free

The catalytic performance and possible mechanisms of CO2 hydrogenation on noble-metal-free NiFe bimetal nanoparticles are theoretically evaluated.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra
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