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.

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 Synergistic Effect of Alkali Na and K Promoter on Fe-Co-Cu-Al Catalysts for CO2 Hydrogenation to Light Hydrocarbons

Catalysts ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 735
Author(s):  
Yuhao Zheng ◽  
Chenghua Xu ◽  
Xia Zhang ◽  
Qiong Wu ◽  
Jie Liu
Keyword(s):  
Synergistic Effect ◽  
Active Sites ◽  
Intermediate Formation ◽  
Active Phase ◽  
Dissociative Adsorption ◽  
Co2 Hydrogenation ◽  
Chain Growth ◽  
Co2 Conversion ◽  
Light Hydrocarbons ◽  
Active Centers

Alkali metal K- and/or Na-promoted FeCoCuAl catalysts were synthesized by precipitation and impregnation, and their physicochemical and catalytic performance for CO2 hydrogenation to light hydrocarbons was also investigated in the present work. The results indicate that Na and/or K introduction leads to the formation of active phase metallic Fe and Fe-Co crystals in the order Na < K < K-Na. The simultaneous introduction of Na and K causes a synergistic effect on increasing the basicity and electron-rich property, promoting the formation of active sites Fe@Cu and Fe-Co@Cu with Cu0 as a crystal core. These effects are advantageous to H2 dissociative adsorption and CO2 activation, giving a high CO2 conversion with hydrogenation. Moreover, electron-rich Fe@Cu (110) and Fe-Co@Cu (200) provide active centers for further H2 dissociative adsorption and O-C-Fe intermediate formation after adsorption of CO produced by RWGS. It is beneficial for carbon chain growth in C2+ hydrocarbons, including olefins and alkanes. FeCoCuAl simultaneously modified by K-Na exhibits the highest CO2 conversion and C2+ selectivity of 52.87 mol% and 89.70 mol%, respectively.

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.

Zn and Na promoted Fe catalysts for sustainable production of high-valued olefins by CO2 hydrogenation

Fuel ◽  
2022 ◽  
Vol 309 ◽  
pp. 122105
Author(s):  
Zhiqiang Zhang ◽  
Gongxun Huang ◽  
Xinglei Tang ◽  
Haoren Yin ◽  
Jincan Kang ◽  
...  
Keyword(s):  
Co2 Hydrogenation ◽  
Sustainable Production ◽  
Fe Catalysts

The Selective Oxidation of Hydrocarbons on Isolated Iron Active Sites under Ambient Conditions

2019 ◽  
Vol 41 (6) ◽  
pp. 946-946
Author(s):  
Zhengliang Qi Zhengliang Qi ◽  
Junmei Liu Junmei Liu ◽  
Wanwan Guo and Jun Huang Wanwan Guo and Jun Huang
Keyword(s):  
Ionic Liquid ◽  
Activated Carbon ◽  
Carbon Material ◽  
Active Sites ◽  
High Selectivity ◽  
Good Activity ◽  
Ambient Conditions ◽  
Oxidation Of Hydrocarbons ◽  
Fe Catalysts ◽  
Iron Active Sites

The N-doped carbon material supported Fe catalysts were developed for the oxidation of C-H bond of hydrocarbons to ketones and alcohols. The supported Fe catalysts were prepared by pyrolysis of [CMIM]3Fe(CN)6 ionic liquid in activated carbon. And the Fe(Ⅲ)@CN-600 showed good activity and high selectivity for the oxidation of alfa C-H bond of alkylbenzenes. The isolated Fe(Ⅲ) iron active sites should be responsible for the high activity and selectivity for the oxidation of hydrocarbons to ketones. Several ketones were obtained in good to excellent yields. Moreover, cyclohexanone can also be obtained through the oxidation of cyclohexane.

scholarly journals Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions

2020 ◽  
Vol 10 (4) ◽  
pp. 1006-1014 ◽  
Author(s):  
Rui Shang ◽  
Stephan N. Steinmann ◽  
Bo-Qing Xu ◽  
Philippe Sautet
Keyword(s):  
Oxygen Reduction ◽  
Oxygen Evolution ◽  
Electrostatic Potential ◽  
First Principles ◽  
Active Sites ◽  
High Potential ◽  
Major Influence ◽  
Co Doped ◽  
Electrochemical Oxygen

First principles simulations show that in Fe and N co-doped carbon, Fe coordination controls the activity for oxygen reduction and oxygen evolution reactions, and that including the electrostatic potential has a major influence at high potential.

scholarly journals Highly Selective Au/ZnO via Colloidal Deposition for CO2 Hydrogenation to Methanol: Evidence of AuZn Role

2021 ◽  
Vol 16 (1) ◽  
pp. 44-51
Author(s):  
Hasliza Bahruji ◽  
Mshaal Almalki ◽  
Norli Abdullah
Keyword(s):  
Active Sites ◽  
Au Nanoparticles ◽  
High Selectivity ◽  
Average Diameter ◽  
Co2 Hydrogenation ◽  
Impregnation Method ◽  
Co2 Conversion ◽  
Methanol Production ◽  
Surface Oxygen Vacancy ◽  
Colloidal Method

Gold, Au nanoparticles were deposited on ZnO, Al2O3, and Ga2O3 via colloidal method in order to investigate the role of support for CO2 hydrogenation to methanol. Au/ZnO was also produced using impregnation method to investigate the effect of colloidal method to improve methanol selectivity. Au/ZnO produced via sol immobilization showed high selectivity towards methanol meanwhile impregnation method produced Au/ZnO catalyst with high selectivity towards CO. The CO2 conversion was also influenced by the amount of Au weight loading. Au nanoparticles with average diameter of 3.5 nm exhibited 4% of CO2 conversion with 72% of methanol selectivity at 250 °C and 20 bar. The formation of AuZn alloy was identified as active sites for selective CO2 hydrogenation to methanol. Segregation of Zn from ZnO to form AuZn alloy increased the number of surface oxygen vacancy for CO2 adsorption to form formate intermediates. The formate was stabilized on AuZn alloy for further hydrogenation to form methanol.  The use of Al2O3 and Ga2O3 inhibited the formation of Au alloy, and therefore reduced methanol production. Au/Al2O3 showed 77% selectivity to methane, meanwhile Au/Ga2O3 produced 100% selectivity towards CO. Copyright © 2021 by Authors, Published by BCREC Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0). 

Catalytic consequences of Ga promotion on Cu for CO2 hydrogenation to methanol

2017 ◽  
Vol 7 (15) ◽  
pp. 3375-3387 ◽  
Author(s):  
Juan C. Medina ◽  
Manuel Figueroa ◽  
Raydel Manrique ◽  
Jhonatan Rodríguez Pereira ◽  
Priya D. Srinivasan ◽  
...  
Keyword(s):  
Active Sites ◽  
Co2 Hydrogenation

The addition of Ga to Cu/SiO2 generates new active sites increasing selectivity to methanol. The mechanistic implications are studied by in situ DRIFTS and kinetic experiments.

Synergy between active sites of Cu-In-Zr-O catalyst in CO2 hydrogenation to methanol

2019 ◽  
Vol 372 ◽  
pp. 74-85 ◽  
Author(s):  
Libo Yao ◽  
Xiaochen Shen ◽  
Yanbo Pan ◽  
Zhenmeng Peng
Keyword(s):  
Active Sites ◽  
Co2 Hydrogenation
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