Asymmetric Hybridization Orbitals at the Charged Interface Initiates New Surface Reactions: A Quantum Mechanics Exploration

2019 ◽  
Vol 123 (41) ◽  
pp. 25278-25285 ◽  
Author(s):  
Qinyi Li ◽  
Sen Yang ◽  
Ying Tang ◽  
Gang Yang ◽  
Hang Li
Keyword(s):  
Quantum Mechanics ◽  
Surface Reactions ◽  
Charged Interface

scholarly journals Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface

2019 ◽  
Vol 21 (21) ◽  
pp. 11444-11454 ◽  
Author(s):  
Jon Fuller ◽  
Alessandro Fortunelli ◽  
William A. Goddard III ◽  
Qi An
Keyword(s):  
Free Energy ◽  
Quantum Mechanics ◽  
Reaction Mechanism ◽  
Ammonia Synthesis ◽  
Surface Reactions ◽  
Reaction Conditions ◽  
Mechanism And Kinetics ◽  
Reaction Barriers ◽  
Reconstructed Surface ◽  
Energy Reaction

To provide guidelines to accelerate the Haber–Bosch (HB) process for synthesis of ammonia from hydrogen and nitrogen, we used Quantum Mechanics (QM) to determine the reaction mechanism and free energy reaction barriers under experimental reaction conditions (400 °C and 20 atm) for all 10 important surface reactions on the Fe(211)R surface.

Quantum Mechanics

2009 ◽  
Author(s):  
Gennaro Auletta ◽  
Mauro Fortunato ◽  
Giorgio Parisi
Keyword(s):  
Quantum Mechanics

Quantum Mechanics for Nanostructures

2009 ◽  
Author(s):  
Vladimir V. Mitin ◽  
Dmitry I. Sementsov ◽  
Nizami Z. Vagidov
Keyword(s):  
Quantum Mechanics

The Logic of Quantum Mechanics

1984 ◽  
Author(s):  
Enrico G. Beltrametti ◽  
Gianni Cassinelli ◽  
Peter A. Carruthers
Keyword(s):  
Quantum Mechanics
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