scholarly journals Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study

2022 ◽  
Author(s):  
Kushagra Agrawal ◽  
Alberto Roldan ◽  
Nanda Kishore ◽  
Andrew J Logsdail
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molybdenum Carbide ◽  
Functional Theory

The hydrodeoxygenation of guaiacol is modelled over a (100) β-Mo2C surface using density functional theory and microkinetic simulations. The thermochemistry of the process shows that the demethoxylation of the guaiacol,...

scholarly journals Hydrodeoxygenation of Guaiacol Over Orthorhombic Molybdenum Carbide: A DFT and Microkinetic Study

2021 ◽  
Author(s):  
Kushagra Agrawal ◽  
Alberto Roldan ◽  
Nanda Kishore ◽  
Andrew J Logsdail
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molybdenum Carbide ◽  
Activation Barrier ◽  
Reaction Energy ◽  
Functional Theory

The hydrodeoxygenation of guaiacol is modelled over a (100) β-Mo2C surface using density functional theory and microkinetic simulations. The thermochemistry of the process shows that the demethoxylation of the guaiacol, to form phenol, will be the initial steps, with a reaction energy of 29 kJ/mol (i.e. endothermic) and a highest activation barrier of 112 kJ/mol. Subsequently, the dehydroxylation of the phenol, which has a rate-determining activation barrier of 145 kJ/mol, will lead to the formation of benzene, with an overall reaction energy for conversion from guaiacol of -91 kJ/mol (i.e. exothermic).

Molybdenum carbide supported metal catalysts (Mn/MoxC; M = Co, Ni, Cu, Pd, Pt) – metal and surface dependent structure and stability

2020 ◽  
Vol 10 (9) ◽  
pp. 3029-3046
Author(s):  
Fan Wang ◽  
Teng Li ◽  
Yun Shi ◽  
Haijun Jiao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molybdenum Carbide ◽  
Metal Catalysts ◽  
Supported Metal Catalysts ◽  
Functional Theory ◽  
Structure And Stability ◽  
Density Functional Theory Computations ◽  
Supported Metal

The surface and metal-dependent morphologies and energies of molybdenum carbide supported metal catalysts (Mn/MoxC; M = Co, Ni, Cu, Pd, Pt) have been systematically investigated on the basis of periodic density functional theory computations.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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