scholarly journals Catalytic CO2/CO Reduction: Gas, Aqueous and Aprotic phase

2021 ◽  
Author(s):  
Alexander Bagger ◽  
Oliver Christensen ◽  
Vladislav Ivanistsev ◽  
Jan Rossmeisl
Keyword(s):  
Aqueous Solution ◽  
Main Product ◽  
Catalytic Reduction ◽  
Building Blocks ◽  
Binding Energies ◽  
Reduction Reactions ◽  
Microkinetic Model ◽  
Reduction Of Co2 ◽  
Co Reduction ◽  
Good Descriptor

The catalytic reduction of CO2/CO is key to reducing carbon footprint and producing the chemical building blocks needed for society. In this work, we performed a theoretical investigation of the differences and similarities of the CO2/CO catalytic reduction reactions in the gas, aqueous solution, and aprotic solution. We demonstrate that binding energy serves as a good descriptor for gaseous and aqueous phases and allows categorizing catalysts by reduction products. The CO vs. O and CO vs. H binding energies for these phases gives a convenient mapping of catalysts regarding their main product for the CO2/CO reduction reactions. However, for the aprotic phase, descriptors alone are insufficient for the mapping. We show that a microkinetic model (including the CO and H binding energies) allows spanning and interpreting the reaction space for the aprotic phase.

A new three-dimensional anionic cadmium(II) dicyanamide network

2014 ◽  
Vol 70 (11) ◽  
pp. 1054-1056 ◽  
Author(s):  
Qiang Li ◽  
Hui-Ting Wang
Keyword(s):  
Crystal Structure ◽  
Aqueous Solution ◽  
Unit Cell Volume ◽  
Three Dimensional ◽  
Building Blocks ◽  
The Other ◽  
Dimensional Structure ◽  
Cadmium Nitrate ◽  
Nitrate Tetrahydrate ◽  
Anionic Framework

A new cadmium dicyanamide complex, poly[tetramethylphosphonium [μ-chlorido-di-μ-dicyanamido-κ4N1:N5-cadmium(II)]], [(CH3)4P][Cd(NCNCN)2Cl], was synthesized by the reaction of tetramethylphosphonium chloride, cadmium nitrate tetrahydrate and sodium dicyanamide in aqueous solution. In the crystal structure, each CdIIatom is octahedrally coordinated by four terminal N atoms from four anionic dicyanamide (dca) ligands and by two chloride ligands. The dicyanamide ligands play two different roles in the building up of the structure; one role results in the formation of [Cd(dca)Cl]2building blocks, while the other links the building blocks into a three-dimensional structure. The anionic framework exhibits a solvent-accessible void of 673.8 Å3, amounting to 47.44% of the total unit-cell volume. The cavities in the network are occupied by pairs of tetramethylphosphonium cations.

A State-of-the-art Review on Action Mechanism of Photothermal Catalytic Reduction of CO2 in Full Solar Spectrum

2021 ◽  
pp. 132322
Author(s):  
Ziqi Wang ◽  
Zhongqing Yang ◽  
Ruiming Fang ◽  
Yunfei Yan ◽  
Jingyu Ran ◽  
...  
Keyword(s):  
Catalytic Reduction ◽  
State Of The Art ◽  
Solar Spectrum ◽  
Action Mechanism ◽  
Reduction Of Co2

Catalytic reduction of CO2 by Al–Sn-CNTs composite for synthesizing formic acid

2021 ◽  
Author(s):  
Jinrui Guo ◽  
Jing Tian ◽  
Jinhua Deng ◽  
Xinyu Yang ◽  
Binghui Duan ◽  
...  
Keyword(s):  
Formic Acid ◽  
Catalytic Reduction ◽  
Reduction Of Co2

scholarly journals Flat Crown Ethers with Planar Tetracoordinate Carbon Atoms

2020 ◽  
Author(s):  
Venkatesan Thimmakondu ◽  
Krishnan Thirumoorthy
Keyword(s):  
Carbon Atom ◽  
Crown Ether ◽  
Crown Ethers ◽  
In Silico ◽  
Alkaline Earth ◽  
Experimental Studies ◽  
Building Blocks ◽  
Binding Energies ◽  
High Symmetry ◽  
Structural Rigidity

Novel flat crown ether molecules have been characterized in silico using DFT hybrid and hybrid-meta functionals. Monomer units of Si2C3 with a planar tetracoordinate carbon atom have been used as building blocks. Alkali (Li+, Na+, K+, Rb+, and Cs+) and alkaline-earth (Ca2+, Sr2+, and Ba2+) metals, and uranyl (UO2+ 2 ) ion selective complexes have also been theoretically identified. The high symmetry and higher structural rigidity of the host molecules may likely to impart higher selectivity in chelation. Theoretical binding energies have been computed and experimental studies are invited.

scholarly journals Harnessing Chemical Energy for the Activation and Joining of Prebiotic Building Blocks

2019 ◽  
Author(s):  
Ziwei Liu ◽  
Long-Fei Wu ◽  
Jianfeng Xu ◽  
Claudia Bonfio ◽  
David Russell ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Carboxylic Acid ◽  
Peptide Nucleic Acid ◽  
Reactive Intermediates ◽  
Building Blocks ◽  
Acid System ◽  
Rna Oligomers ◽  
Prebiotic Activation ◽  
Simultaneous Activation ◽  
Acid Anhydrides

Simultaneous activation of carboxylates and phosphates provides multiple pathways for the generation of reactive intermediates, including mixed carboxylic acid-phosphoric acid anhydrides, for the synthesis of peptidyl-RNAs, peptides, RNA oligomers and primordial phospholipids. These results indicate that unified prebiotic activation chemistry could have enabled the joining of building blocks in aqueous solution from a common pool and enabled the progression of a system towards higher complexity foreshadowing the modern encapsulated peptide-nucleic acid system

scholarly journals A brief review on the reaction mechanisms of CO2 hydrogenation into methanol

2020 ◽  
Vol 3 (2) ◽  
pp. 33-40
Author(s):  
Jawed Qaderi
Keyword(s):  
Catalytic Hydrogenation ◽  
Density Functional ◽  
Heterogeneous Catalysts ◽  
Catalytic Reduction ◽  
Kinetic Monte Carlo ◽  
Low Cost ◽  
Hydrogenation Of Co2 ◽  
Fuel Prices ◽  
Metal Metal ◽  
Reduction Of Co2

The catalytic reduction of CO2 to methanol is an appealing option to reduce greenhouse gas concentration as well as renewable energy production. In addition, the exhaustion of fossil fuel, increase in earth temperature and sharp increases in fuel prices are the main driving factor for exploring the synthesis of methanol by hydrogenating CO2. Many studies on the catalytic hydrogenation of CO2 to methanol were published in the literature over the last few decades. Many of the studies have presented different catalysts having high stability, higher performance, low cost, and are immediately required to promote conversion. Understanding the mechanisms involved in the conversion of CO2 is essential as the first step towards creating these catalysts. This review briefly summarizes recent theoretical developments in mechanistic studies focused on using density functional theory, kinetic Monte Carlo simulations, and microkinetics modeling. Based on these simulation techniques on different transition metals, metal/metal oxide, and other heterogeneous catalysts surfaces, mainly, three important mechanisms that have been recommended are the formate (HCOO), reverse water–gas shift (RWGS), and trans-COOH mechanisms. Recent experimental and theoretical efforts appear to demonstrate that the formate route in which the main intermediate species is H2CO* in the reaction route, is more favorable in catalytic hydrogenation of CO2 to chemical fuels in various temperature and pressure conditions.

Catalytic reduction of methylviologen by alcohols using K4Nb6O17-based photocatalysts in aqueous solution

1990 ◽  
Vol 58 (2) ◽  
pp. 205-213 ◽  
Author(s):  
Atsushi Kameyama ◽  
Kazunari Domen ◽  
Ken-Ichi Maruya ◽  
Takeshi Endo ◽  
Takaharu Onishi
Keyword(s):  
Aqueous Solution ◽  
Catalytic Reduction

La(OH)3 nanosheet-supported CoPt nanoparticles: a highly efficient and magnetically recyclable catalyst for hydrogen production from hydrazine in aqueous solution

2019 ◽  
Vol 7 (16) ◽  
pp. 9903-9911 ◽  
Author(s):  
Kun Wang ◽  
Qilu Yao ◽  
Shaojun Qing ◽  
Zhang-Hui Lu
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Production ◽  
Recyclable Catalyst ◽  
Synthetic Process ◽  
Highly Efficient ◽  
Highly Effective ◽  
One Step ◽  
Shape Controlled ◽  
Magnetically Recyclable Catalyst ◽  
Co Reduction

Bimetallic CoPt nanoparticles supported on shape-controlled La(OH)3 were synthesized by a one-step co-reduction synthetic process and used as a highly effective and magnetically recyclable catalyst for the selective decomposition of hydrous hydrazine.

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