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 Mechanism and kinetics for both thermal and electrochemical reduction of N2 catalysed by Ru(0001) based on quantum mechanics

2019 ◽  
Vol 21 (32) ◽  
pp. 17605-17612 ◽  
Author(s):  
Liang-Yu Chen ◽  
Tung-Chun Kuo ◽  
Zih-Siang Hong ◽  
Mu-Jeng Cheng ◽  
William A. Goddard
Keyword(s):  
Free Energy ◽  
Quantum Mechanics ◽  
Electrochemical Reduction ◽  
Mechanism And Kinetics ◽  
Energy Surfaces

QM calculations were used to predict the free energy surfaces for N2 thermal and electrochemical reduction (N2TR and N2ER) on Ru(0001), to find the detailed atomistic mechanism and kinetics, and provide the basis for improving the efficiency of N2ER.

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 CO2 reduction on nickel single atom catalysts from quantum mechanics

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Md Delowar Hossain ◽  
Yufeng Huang ◽  
Ted H. Yu ◽  
William A. Goddard III ◽  
Zhengtang Luo
Keyword(s):  
Quantum Mechanics ◽  
Reaction Mechanism ◽  
Co2 Reduction ◽  
Single Atom ◽  
Mechanism And Kinetics

scholarly journals Ring-Opening Copolymerization of Cyclohexene Oxide and Cyclic Anhydrides Catalyzed by Bimetallic Scorpionate Zinc Catalysts

Polymers ◽  
2021 ◽  
Vol 13 (10) ◽  
pp. 1651
Author(s):  
Felipe de la Cruz-Martínez ◽  
Marc Martínez de Sarasa Buchaca ◽  
Almudena del Campo-Balguerías ◽  
Juan Fernández-Baeza ◽  
Luis F. Sánchez-Barba ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Catalytic System ◽  
Phthalic Anhydride ◽  
Ring Opening ◽  
High Selectivity ◽  
Zinc Complexes ◽  
Cyclohexene Oxide ◽  
Reaction Conditions ◽  
Cyclic Anhydrides

The catalytic activity and high selectivity reported by bimetallic heteroscorpionate acetate zinc complexes in ring-opening copolymerization (ROCOP) reactions involving CO2 as substrate encouraged us to expand their use as catalysts for ROCOP of cyclohexene oxide (CHO) and cyclic anhydrides. Among the catalysts tested for the ROCOP of CHO and phthalic anhydride at different reaction conditions, the most active catalytic system was the combination of complex 3 with bis(triphenylphosphine)iminium as cocatalyst in toluene at 80 °C. Once the optimal catalytic system was determined, the scope in terms of other cyclic anhydrides was broadened. The catalytic system was capable of copolymerizing selectively and efficiently CHO with phthalic, maleic, succinic and naphthalic anhydrides to afford the corresponding polyester materials. The polyesters obtained were characterized by spectroscopic, spectrometric, and calorimetric techniques. Finally, the reaction mechanism of the catalytic system was proposed based on stoichiometric reactions.

scholarly journals A Comprehensive Review on the Recent Development of Ammonia as a Renewable Energy Carrier

Energies ◽  
2021 ◽  
Vol 14 (13) ◽  
pp. 3732
Author(s):  
Muhammad Heikal Hasan ◽  
Teuku Meurah Indra Mahlia ◽  
M. Mofijur ◽  
I.M. Rizwanul Fattah ◽  
Fitri Handayani ◽  
...  
Keyword(s):  
Free Energy ◽  
Renewable Energy ◽  
Energy Density ◽  
Co2 Emissions ◽  
Ammonia Synthesis ◽  
Ghg Emissions ◽  
Energy Carrier ◽  
Energy Sources ◽  
Comprehensive Review ◽  
Technical Advances

Global energy sources are being transformed from hydrocarbon-based energy sources to renewable and carbon-free energy sources such as wind, solar and hydrogen. The biggest challenge with hydrogen as a renewable energy carrier is the storage and delivery system’s complexity. Therefore, other media such as ammonia for indirect storage are now being considered. Research has shown that at reasonable pressures, ammonia is easily contained as a liquid. In this form, energy density is approximately half of that of gasoline and ten times more than batteries. Ammonia can provide effective storage of renewable energy through its existing storage and distribution network. In this article, we aimed to analyse the previous studies and the current research on the preparation of ammonia as a next-generation renewable energy carrier. The study focuses on technical advances emerging in ammonia synthesis technologies, such as photocatalysis, electrocatalysis and plasmacatalysis. Ammonia is now also strongly regarded as fuel in the transport, industrial and power sectors and is relatively more versatile in reducing CO2 emissions. Therefore, the utilisation of ammonia as a renewable energy carrier plays a significant role in reducing GHG emissions. Finally, the simplicity of ammonia processing, transport and use makes it an appealing choice for the link between the development of renewable energy and demand.

Local structural changes in polyamorphous (Ni,Fe)Ox electrocatalysts suggest a dual-site oxygen evolution reaction mechanism

2021 ◽  
Author(s):  
Martin Schon ◽  
Oliver Calderon ◽  
Nick Randell ◽  
Santiago Jimenez Villegas ◽  
Katelynn M. Daly ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Structural Changes ◽  
Mixed Metal Oxides ◽  
Reaction Conditions ◽  
Nickel Iron ◽  
Alkaline Reaction ◽  
Dual Site ◽  
Economical Alternative

Amorphous nickel-iron mixed metal oxides have been shown to be extremely efficient oxygen evolution reaction (OER) electrocatalysts with good stability in alkaline reaction conditions. Thus, they offer an economical alternative...

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