Shape and Surface Morphology of Copper Nanoparticles under CO2 Hydrogenation Conditions from First Principles

2020 ◽  
Author(s):  
Andreas Müller ◽  
Aleix Comas-Vives ◽  
Christophe Copéret
Keyword(s):  
Surface Morphology ◽  
Copper Nanoparticles ◽  
First Principles ◽  
Co2 Hydrogenation

Stability and Reactivity of [11-20] Step in Initial Stage of Epitaxial Graphene Growth on SiC(0001)

2014 ◽  
Vol 778-780 ◽  
pp. 1150-1153
Author(s):  
Hiroyuki Kageshima ◽  
Hiroki Hibino ◽  
Hiroshi Yamaguchi ◽  
Masao Nagase
Keyword(s):  
Surface Morphology ◽  
First Principles ◽  
Epitaxial Graphene ◽  
First Principles Calculation ◽  
Control Parameters ◽  
Graphene Growth ◽  
Initial Stage ◽  
The Stability

The energetics for the Si desorption and the C adsorption at a [11-20] step on SiC(0001) surface are studied using the first-principles calculation. It is found that the [11-20] step is stable and nonreactive. The stability of the step is thought to govern the surface morphology during the graphene formation. It is shown that the Si pressure and the temperature are the control parameters for the surface morphology and the graphene quality.

First principles investigation of dissociative adsorption of H2 during CO2 hydrogenation over cubic and hexagonal In2O3 catalysts

2020 ◽  
Vol 22 (6) ◽  
pp. 3390-3399 ◽  
Author(s):  
Bin Qin ◽  
Shenggang Li
Keyword(s):  
First Principles ◽  
Dissociative Adsorption ◽  
Co2 Hydrogenation ◽  
And Migration

Dissociative adsorption of H2 and migration of the adsorbed H adatom over cubic and hexagonal In2O3 catalysts were investigated.

scholarly journals Unravelling the mechanisms of CO2 hydrogenation to methanol on Cu-based catalysts using first-principles multiscale modelling and experiments

2017 ◽  
Vol 7 (24) ◽  
pp. 5900-5913 ◽  
Author(s):  
Matej Huš ◽  
Drejc Kopač ◽  
Neja Strah Štefančič ◽  
Damjan Lašič Jurković ◽  
Venkata D. B. C. Dasireddy ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Methanol Synthesis ◽  
First Principles ◽  
Co2 Hydrogenation ◽  
Multiscale Modelling ◽  
Multi Scale ◽  
Carbon Dioxide Hydrogenation ◽  
Scale Modelling

Multi-scale modelling of various copper-based catalysts showed how and why different catalysts perform in methanol synthesis via carbon dioxide hydrogenation.

Copper nanoparticles synthesized in polymers by ion implantation: Surface morphology and optical properties of the nanocomposites

2014 ◽  
Vol 30 (1) ◽  
pp. 86-92 ◽  
Author(s):  
Vladimir N. Popok ◽  
Vladimir I. Nuzhdin ◽  
V.F. Valeev ◽  
Andrei L. Stepanov
Keyword(s):  
Optical Properties ◽  
Surface Morphology ◽  
Ion Implantation ◽  
Copper Nanoparticles ◽  
Image Position

Abstract

The role of copper particle size in low pressure methanol synthesis via CO2 hydrogenation over Cu/ZnO catalysts

2015 ◽  
Vol 5 (2) ◽  
pp. 869-881 ◽  
Author(s):  
Alejandro Karelovic ◽  
Patricio Ruiz
Keyword(s):  
Carbon Dioxide ◽  
Particle Size ◽  
Copper Nanoparticles ◽  
Significant Influence ◽  
Methanol Synthesis ◽  
Copper Particle ◽  
Low Pressure ◽  
Co2 Hydrogenation ◽  
Hydrogenation Of Carbon Dioxide

The size of copper nanoparticles exerts a significant influence on the selectivity of the hydrogenation of carbon dioxide to methanol.

Identification of active sites for CO2 hydrogenation in Fe catalysts by first-principles microkinetic modelling

2020 ◽  
Vol 8 (26) ◽  
pp. 13014-13023 ◽  
Author(s):  
Seung Ju Han ◽  
Sun-Mi Hwang ◽  
Hae-Gu Park ◽  
Chundong Zhang ◽  
Ki-Won Jun ◽  
...  
Keyword(s):  
First Principles ◽  
Active Sites ◽  
Active Phase ◽  
Co2 Hydrogenation ◽  
Fe Catalysts

The active phase of Fe catalysts for RWGS is identified and an efficient promoter is proposed using DFT-microkinetics.

scholarly journals Correction: Identification of active sites for CO2 hydrogenation in Fe catalysts by first-principles microkinetic modelling

2020 ◽  
Vol 8 (35) ◽  
pp. 18385-18385
Author(s):  
Seung Ju Han ◽  
Sun-Mi Hwang ◽  
Hae-Gu Park ◽  
Chundong Zhang ◽  
Ki-Won Jun ◽  
...  
Keyword(s):  
First Principles ◽  
Active Sites ◽  
Co2 Hydrogenation ◽  
Fe Catalysts

Correction for ‘Identification of active sites for CO2 hydrogenation in Fe catalysts by first-principles microkinetic modelling’ by Seung Ju Han et al., J. Mater. Chem. A, 2020, 8, 13014–13023, DOI: 10.1039/D0TA01634A.

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