First-principles-based microkinetic simulations of syngas to methanol conversion on ZnAl2O4 spinel oxide

2021 ◽  
Vol 569 ◽  
pp. 151064
Author(s):  
Wen-De Hu ◽  
Chuan-Ming Wang ◽  
Yang-Dong Wang ◽  
Jun Ke ◽  
Guang Yang ◽  
...  
Keyword(s):  
First Principles ◽  
Methanol Conversion ◽  
Spinel Oxide ◽  
Znal2o4 Spinel

scholarly journals Metal dimer sites in ZSM-5 zeolite for methane-to-methanol conversion from first-principles kinetic modelling: is the [Cu–O–Cu]2+motif relevant for Ni, Co, Fe, Ag, and Au?

2017 ◽  
Vol 7 (7) ◽  
pp. 1470-1477 ◽  
Author(s):  
Adam A. Arvidsson ◽  
Vladimir P. Zhdanov ◽  
Per-Anders Carlsson ◽  
Henrik Grönbeck ◽  
Anders Hellman
Keyword(s):  
First Principles ◽  
Kinetic Modelling ◽  
Methanol Conversion ◽  
Direct Conversion ◽  
Energy Landscapes ◽  
Reaction Energy ◽  
Conversion Of Methane

Reaction energy landscapes for the direct conversion of methane to methanol over ZSM-5 for Cu, Ni, Co and Fe dimer sites.

Elucidating the methanol conversion in H-SAPO-5 from first principles: Nature of hydrocarbon pool and scission style

2020 ◽  
Vol 490 ◽  
pp. 110948
Author(s):  
Shuai-Hui Zhang ◽  
Chuan-Ming Wang ◽  
Xing-Gui Zhou ◽  
Yi-An Zhu
Keyword(s):  
First Principles ◽  
Methanol Conversion ◽  
Hydrocarbon Pool

Effect of O2 on reduction of NO2 with CH4 over gallium-modified ZnAl2O4 spinel-oxide catalyst by first principle analysis

2015 ◽  
Vol 349 ◽  
pp. 138-146 ◽  
Author(s):  
Chao Xiang ◽  
Honglin Tan ◽  
Jiansheng Lu ◽  
Lan Yu ◽  
Peng Song ◽  
...  
Keyword(s):  
Oxide Catalyst ◽  
First Principle ◽  
Spinel Oxide ◽  
Znal2o4 Spinel

Direct Methane-to-Methanol Conversion:  Insight from First-Principles Calculations

2007 ◽  
Vol 111 (45) ◽  
pp. 17015-17019 ◽  
Author(s):  
Guido Fratesi ◽  
Paola Gava ◽  
Stefano de Gironcoli
Keyword(s):  
First Principles ◽  
Methanol Conversion ◽  
First Principles Calculations

First-principles models and sensitivity analysis for the lignocellulosic biomass-to-methanol conversion process

2016 ◽  
Vol 84 ◽  
pp. 558-567 ◽  
Author(s):  
Flavio Manenti ◽  
Fabrizio Adani ◽  
Francesco Rossi ◽  
Giulia Bozzano ◽  
Carlo Pirola
Keyword(s):  
Sensitivity Analysis ◽  
Lignocellulosic Biomass ◽  
First Principles ◽  
Methanol Conversion ◽  
Conversion Process

scholarly journals First-principles electronic structure calculations for the whole spinel oxide solid solution range MnxCo3−xO4 (0 ≤ x ≤ 3) and their comparison with experimental data

2016 ◽  
Vol 18 (37) ◽  
pp. 26166-26176 ◽  
Author(s):  
Rémi Arras ◽  
Thi Ly Le ◽  
Sophie Guillemet-Fritsch ◽  
Pascal Dufour ◽  
Christophe Tenailleau
Keyword(s):  
Experimental Data ◽  
First Principles ◽  
Photovoltaic Cells ◽  
Electronic Structure Calculations ◽  
Spinel Oxide ◽  
Oxide Solid Solution ◽  
Solid Solution Range ◽  
Spinel Oxides ◽  
Structure Calculations ◽  
Comparison With Experimental Data

Transition metal spinel oxides have recently been suggested for the creation of efficient photovoltaic cells or photocatalysts.

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials
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