scholarly journals Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface

2018 ◽  
Vol 140 (20) ◽  
pp. 6288-6297 ◽  
Author(s):  
Jin Qian ◽  
Qi An ◽  
Alessandro Fortunelli ◽  
Robert J. Nielsen ◽  
William A. Goddard
Keyword(s):  
Reaction Mechanism ◽  
Ammonia Synthesis ◽  
Mechanism And Kinetics

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.

scholarly journals Influence of RANEY Nickel on the Formation of Intermediates in the Degradation of Lignin

2012 ◽  
Vol 2012 ◽  
pp. 1-8 ◽  
Author(s):  
Daniel Forchheim ◽  
Ursel Hornung ◽  
Philipp Kempe ◽  
Andrea Kruse ◽  
David Steinbach
Keyword(s):  
Molecular Structure ◽  
Reaction Mechanism ◽  
Enzymatic Hydrolysis ◽  
Raney Nickel ◽  
High Selectivity ◽  
Main Product ◽  
Hydrolysis Lignin ◽  
Renewable Source ◽  
Mechanism And Kinetics ◽  
Kinetics Of

Lignin forms an important part of lignocellulosic biomass and is an abundantly available residue. It is a potential renewable source of phenol. Liquefaction of enzymatic hydrolysis lignin as well as catalytical hydrodeoxygenation of the main intermediates in the degradation of lignin, that is, catechol and guaiacol, was studied. The cleavage of the ether bonds, which are abundant in the molecular structure of lignin, can be realised in near-critical water (573 to 673 K, 20 to 30 MPa). Hydrothermal treatment in this context provides high selectivity in respect to hydroxybenzenes, especially catechol. RANEY Nickel was found to be an adequate catalyst for hydrodeoxygenation. Although it does not influence the cleavage of ether bonds, RANEY Nickel favours the production of phenol from both lignin and catechol. The main product from hydrodeoxygenation of guaiacol with RANEY Nickel was cyclohexanol. Reaction mechanism and kinetics of the degradation of guaiacol were explored.

Study on the reaction mechanism and kinetics of CO hydrogenation on a fused Fe–Mn catalyst

RSC Advances ◽  
2015 ◽  
Vol 5 (115) ◽  
pp. 95287-95299 ◽  
Author(s):  
A. A. Mirzaei ◽  
E. Rezazadeh ◽  
M. Arsalanfar ◽  
M. Abdouss ◽  
M. Fatemi ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Co Hydrogenation ◽  
Fixed Bed ◽  
Hydrogenation Reaction ◽  
Mechanism And Kinetics ◽  
Kinetics Of ◽  
Micro Reactor

The kinetics of the CO hydrogenation reaction over a Fe–Mn fused catalyst was investigated in a fixed-bed micro-reactor.

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