Adsorption of a Hydrogen Atom on a Graphene Flake Examined with Quantum Trajectory/Electronic Structure Dynamics

2014 ◽  
Vol 118 (29) ◽  
pp. 16175-16187 ◽  
Author(s):  
Lei Wang ◽  
Jacek Jakowski ◽  
Sophya Garashchuk
Keyword(s):  
Electronic Structure ◽  
Hydrogen Atom ◽  
Quantum Trajectory ◽  
Graphene Flake ◽  
Structure Dynamics

Barrierless tautomerization of Criegee intermediates via acid catalysis

2014 ◽  
Vol 16 (42) ◽  
pp. 22968-22973 ◽  
Author(s):  
Manoj Kumar ◽  
Daryle H. Busch ◽  
Bala Subramaniam ◽  
Ward H. Thompson
Keyword(s):  
Electronic Structure ◽  
Hydrogen Atom ◽  
Organic Acids ◽  
Acid Catalysis ◽  
Electronic Structure Calculations ◽  
Hydrogen Atom Transfer ◽  
Atom Transfer ◽  
Criegee Intermediates ◽  
Structure Calculations

Electronic structure calculations indicate that the organic acids catalyze the tautomerization of Criegee intermediates via a 1,4 β-hydrogen atom transfer to yield a vinyl hydroperoxide to such an extent that it becomes a barrierless process.

Quantum Trajectory-Electronic Structure Approach for Exploring Nuclear Effects in the Dynamics of Nanomaterials

2013 ◽  
Vol 9 (12) ◽  
pp. 5221-5235 ◽  
Author(s):  
Sophya Garashchuk ◽  
Jacek Jakowski ◽  
Lei Wang ◽  
Bobby G. Sumpter
Keyword(s):  
Electronic Structure ◽  
Quantum Trajectory ◽  
Structure Approach ◽  
Nuclear Effects

Alloying Effect on the Electronic Structure of LaNi5-Based Hydrogen Storage Alloys

2005 ◽  
Vol 475-479 ◽  
pp. 3123-3126
Author(s):  
Yu Fang Lin ◽  
Dongliang Zhao ◽  
Xin Lin Wang
Keyword(s):  
Electronic Structure ◽  
Hydrogen Atom ◽  
Variational Method ◽  
Hydrogen Storage ◽  
First Principles ◽  
Alloying Elements ◽  
Hydrogen Storage Alloys ◽  
Alloying Effect ◽  
Discrete Variational Method

Employing the first principles discrete variational method(DVM), we investigated the electronic structure of LaNi5 hydrogen storage alloys containing various alloying elements, M=Mn,Fe,Co. The results showed that s electrons of H mainly interact with s electrons of hydride-non-forming element Ni, though hydride forming element La have stronger affinity to hydrogen atom. And alloying elements strengthened the bond between B-H, so decreased the capacity of doped-system.

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