First-principles microkinetic simulations revealing the scaling relations and structure sensitivity of CO2 hydrogenation to C1 & C2 oxygenates on Pd surfaces

2021 ◽  
Author(s):  
Jun Ke ◽  
Yangdong Wang ◽  
Chuan-Ming Wang
Keyword(s):  
First Principles ◽  
Co2 Hydrogenation ◽  
Structure Sensitivity ◽  
Scaling Relations ◽  
Hydrogenation Of Co2

Hydrogenation of CO2 to methanol, ethanol and other oxygenates is an emerging attractive process in C1 chemistry but remains a great challenge not least because of the intrinsic inertness of...

scholarly journals Hydrogenation of CO2 Promoted by Silicon-Activated H2S: Origin and Implications

Molecules ◽  
2020 ◽  
Vol 26 (1) ◽  
pp. 50
Author(s):  
Xing Liu
Keyword(s):  
Low Temperatures ◽  
Underlying Mechanism ◽  
Reactive Species ◽  
Co2 Hydrogenation ◽  
Usual Method ◽  
Title Reaction ◽  
Hydrogenation Of Co2 ◽  
Hydrogenation Reactions

Unlike the usual method of COx (x = 1, 2) hydrogenation using H2 directly, H2S and HSiSH (silicon-activated H2S) were selected as alternative hydrogen sources in this study for the COx hydrogenation reactions. Our results suggest that it is kinetically infeasible for hydrogen in the form of H2S to transfer to COx at low temperatures. However, when HSiSH is employed instead, the title reaction can be achieved. For this approach, the activation of CO2 is initiated by its interaction with the HSiSH molecule, a reactive species with both a hydridic Hδ− and protonic Hδ+. These active hydrogens are responsible for the successive C-end and O-end activations of CO2 and hence the final product (HCOOH). This finding represents a good example of an indirect hydrogen source used in CO2 hydrogenation through reactivity tuned by silicon incorporation, and thus the underlying mechanism will be valuable for the design of similar reactions.

scholarly journals Unravelling structure sensitivity in CO2 hydrogenation over nickel

2018 ◽  
Vol 1 (2) ◽  
pp. 127-134 ◽  
Author(s):  
Charlotte Vogt ◽  
Esther Groeneveld ◽  
Gerda Kamsma ◽  
Maarten Nachtegaal ◽  
Li Lu ◽  
...  
Keyword(s):  
Co2 Hydrogenation ◽  
Structure Sensitivity

Hydrogenation of CO2 to formic acid on the single atom catalysis Cu/C2N: A first principles study

2019 ◽  
Vol 488 ◽  
pp. 1-9 ◽  
Author(s):  
Junmei Ma ◽  
Hongwei Gong ◽  
Tong Zhang ◽  
Hong Yu ◽  
Rong Zhang ◽  
...  
Keyword(s):  
Formic Acid ◽  
First Principles ◽  
Single Atom ◽  
Hydrogenation Of Co2 ◽  
First Principles Study

First-principles studies of solid molecular halogens under pressure: metallization pressures, Raman-active Ag modes and scaling relations

2002 ◽  
Vol 123 (10) ◽  
pp. 451-456
Author(s):  
K. Mukose ◽  
R. Fukano ◽  
H. Matsuo ◽  
H. Miyagi ◽  
K. Yamaguchi
Keyword(s):  
First Principles ◽  
Scaling Relations

Structure sensitivity evaluation of catalytic CO2 hydrogenation to higher hydrocarbons by an iron catalyst

2017 ◽  
Vol 122 (1) ◽  
pp. 605-624 ◽  
Author(s):  
Ali Nakhaei Pour ◽  
Javad Karimi ◽  
Mohammadreza Housaindokht ◽  
Mohammadreza Hashemian
Keyword(s):  
Iron Catalyst ◽  
Co2 Hydrogenation ◽  
Structure Sensitivity ◽  
Sensitivity Evaluation ◽  
Higher Hydrocarbons

scholarly journals Ultradispersed Mo/TiO2 catalysts for CO2 hydrogenation to methanol

2021 ◽  
Author(s):  
Thomas Len ◽  
Mounib Bahri ◽  
Ovidiu Ersen ◽  
Yaya Lefkir ◽  
Luis Cardenas ◽  
...  
Keyword(s):  
Gas Phase ◽  
Co2 Hydrogenation ◽  
Hydrogenation Of Co2 ◽  
Crucial Effect ◽  
Effect Of The Support

Mo/TiO2 catalysts with atomic dispersion of molybdenum appear active and stable in the gas-phase hydrogenation of CO2. The comparison between various titania materials shows a crucial effect of the support...

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