scholarly journals Biomimetic heterobimetallic architecture of Ni(ii) and Fe(ii) for CO2 hydrogenation in aqueous media. A DFT study

RSC Advances ◽  
2019 ◽  
Vol 9 (57) ◽  
pp. 33107-33116
Author(s):  
Bilal Ahmad Shiekh
Keyword(s):  
Active Site ◽  
Aqueous Media ◽  
Co2 Hydrogenation ◽  
Dft Study ◽  
Hydrogenation Of Co

The hydrogenation of CO2 by our newly designed [NiFe] heterobimetallic catalyst inspired by the active site of [NiFe] hydrogenase.

A DFT study for CO2 hydrogenation on W(111) and Ni-doped W(111) surfaces

2020 ◽  
Vol 22 (30) ◽  
pp. 17106-17116
Author(s):  
Minhua Zhang ◽  
Song Yin ◽  
Yifei Chen
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Co2 Hydrogenation ◽  
Dft Study ◽  
Functional Theory ◽  
Hydrogenation Of Co

The first-step hydrogenation of CO2 to methanol via HCOO route, COOH route, and RWGS + CO-hydro route on NixW(111) (x = 0, 1, 3) has been studied using density functional theory (DFT) calculations.

scholarly journals Enhanced CH3OH selectivity in CO2 hydrogenation using Cu-based catalysts generated via SOMC from GaIII single-sites

2020 ◽  
Vol 11 (29) ◽  
pp. 7593-7598 ◽  
Author(s):  
Erwin Lam ◽  
Gina Noh ◽  
Ka Wing Chan ◽  
Kim Larmier ◽  
Dmitry Lebedev ◽  
...  
Keyword(s):  
Organometallic Chemistry ◽  
Co2 Hydrogenation ◽  
Alloy Nanoparticles ◽  
Surface Organometallic Chemistry ◽  
Hydrogenation Of Co

CuGax alloy nanoparticles supported on SiO2 can be obtained by surface organometallic chemistry. This catalyst is active and selective for the hydrogenation of CO2 to CH3OH, related to the formation of an optimal interface between Cu and GaIIIOx.

CO2 hydrogenation into CH4 over Ni–Fe catalysts

2018 ◽  
Vol 11 (03) ◽  
pp. 1850057 ◽  
Author(s):  
Reza Meshkini Far ◽  
Olena V. Ischenko ◽  
Alla G. Dyachenko ◽  
Oleksandr Bieda ◽  
Snezhana V. Gaidai ◽  
...  
Keyword(s):  
Low Temperature ◽  
Synergistic Effect ◽  
Atmospheric Pressure ◽  
High Efficiency ◽  
Co2 Hydrogenation ◽  
Hydrogenation Catalysts ◽  
Fe Catalysts ◽  
First Time ◽  
Supported Ni ◽  
Hydrogenation Of Co

Here, we report, for the first time, on the catalytic hydrogenation of CO2 to methane at atmospheric pressure. For the preparation of hydrogenation catalysts based on Ni and Fe metals, a convenient method is developed. According to this method, low-temperature reduction of the co-precipitated Ni and Fe oxides with hydrogen gives the effective and selective bimetallic Ni[Formula: see text]Fe[Formula: see text], Ni[Formula: see text]Fe[Formula: see text] and Ni[Formula: see text]Fe[Formula: see text] catalysts. At the temperature range of 300–400[Formula: see text]C, they exhibit a high efficiency of CH4 production with respect to monometallic Ni and Fe catalysts. The results imply a synergistic effect between Ni and Fe which caused the superior activity of the Ni[Formula: see text]Fe[Formula: see text] catalyst conversing [Formula: see text]% of CO2 into CH4 at 350[Formula: see text]C. To adapt the Ni–Fe catalysts in the industry, the effect of two different carriers on the efficiency of the alumina-supported Ni[Formula: see text]Fe[Formula: see text] catalyst was investigated. It is found that the Ni[Formula: see text]Fe[Formula: see text]/[Formula: see text]-Al2O3 catalyst effectively conversed CO2 giving 100% methane yield already at 275[Formula: see text]C.

scholarly journals Investigation on the promotional role of Ga2O3 on the CuO–ZnO/HZSM-5 catalyst for CO2 hydrogenation

RSC Advances ◽  
2021 ◽  
Vol 11 (24) ◽  
pp. 14426-14433
Author(s):  
Jie Du ◽  
Yajing Zhang ◽  
Kangjun Wang ◽  
Fu Ding ◽  
Songyan Jia ◽  
...  
Keyword(s):  
Catalytic Performance ◽  
Co2 Hydrogenation ◽  
Hydrogenation Of Co

The additive Ga2O3 improved the catalytic performance of CuO–ZnO/HZSM-5 catalysts for hydrogenation of CO2 to DME.

DFT study on the active site of the monometric molybdenum anchored on silica for the selective oxidation of ethane to acetaldehyde

2018 ◽  
Vol 460 ◽  
pp. 83-86 ◽  
Author(s):  
XiaoYing Sun ◽  
Peng Han ◽  
PeiPei Li ◽  
Bo Li ◽  
Zhen Zhao
Keyword(s):  
Selective Oxidation ◽  
Active Site ◽  
Dft Study

scholarly journals Cover Feature: Coupling Glucose Dehydrogenation with CO2 Hydrogenation by Hydrogen Transfer in Aqueous Media at Room Temperature (ChemSusChem 13/2018)

ChemSusChem ◽  
2018 ◽  
Vol 11 (13) ◽  
pp. 1992-1992
Author(s):  
Guodong Ding ◽  
Ji Su ◽  
Cheng Zhang ◽  
Kan Tang ◽  
Lisha Yang ◽  
...  
Keyword(s):  
Room Temperature ◽  
Hydrogen Transfer ◽  
Aqueous Media ◽  
Co2 Hydrogenation

Scrutinizing the substituent effect on Mo-based electrocatalysts for molecular hydrogen release through axial–equatorial decomposition: a DFT study

2019 ◽  
Vol 21 (30) ◽  
pp. 16601-16614 ◽  
Author(s):  
Diana Yepes ◽  
Pablo Jaque ◽  
Jorge I. Martínez-Araya
Keyword(s):  
Substituent Effect ◽  
Molecular Hydrogen ◽  
Aqueous Media ◽  
Hydrogen Release ◽  
Dft Study ◽  
Kinetics And Thermodynamics

The effect of electron-donating and -withdrawing groups is studied in terms of axial and equatorial locations at the p-pyridine rings in the [(PY5Me2)MoO]2+ for the H2 release in aqueous media. It opens a way to modify its kinetics and thermodynamics.

Monoglyceride synthesis by glycerolysis of methyl oleate on MgO: Catalytic and DFT study of the active site

2012 ◽  
Vol 413-414 ◽  
pp. 322-331 ◽  
Author(s):  
C.A. Ferretti ◽  
S. Fuente ◽  
R. Ferullo ◽  
N. Castellani ◽  
C.R. Apesteguía ◽  
...  
Keyword(s):  
Methyl Oleate ◽  
Active Site ◽  
Dft Study
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