scholarly journals Assessing the usefulness of transition metal carbides for hydrogenation reactions

2019 ◽  
Vol 55 (85) ◽  
pp. 12797-12800 ◽  
Author(s):  
Hector Prats ◽  
Juan José Piñero ◽  
Francesc Viñes ◽  
Stefan T. Bromley ◽  
Ramón Sayós ◽  
...  
Keyword(s):  
Heterogeneous Catalysis ◽  
Transition Metal ◽  
Transition Metals ◽  
Metal Carbides ◽  
Late Transition Metals ◽  
Transition Metal Carbides ◽  
Hydrogenation Reactions ◽  
Late Transition

Transition Metal Carbides (TMCs) are proposed as viable replacements for scarce and expensive late Transition Metals (TMs) for heterogeneous catalysis involving hydrogenation reactions or steps.

Spot the difference: hydrogen adsorption and dissociation on unsupported platinum and platinum-coated transition metal carbides

2021 ◽  
Author(s):  
Andrey A. Koverga ◽  
Elizabeth Florez ◽  
Carlos Jimenez-Orozco ◽  
Jose Rodriguez
Keyword(s):  
Heterogeneous Catalysis ◽  
Transition Metal ◽  
Hydrogen Adsorption ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Hydrogenation Reactions ◽  
The Difference ◽  
Adsorption And Dissociation

Hydrogenation reactions are involved in several processes in heterogeneous catalysis. Platinum is the best-known catalyst, however, there are limitations to its practical use. Therefore, it is necessary to explore alternative...

scholarly journals Predicting the Effect of Dopants on CO2 Adsorption on Transition Metal Carbides: Case Study on TiC (001)

2020 ◽  
Author(s):  
Marti Lopez ◽  
Francesc Vines ◽  
Michael Nolan ◽  
Frances Illas
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Density Functional ◽  
Transition Metal Carbide ◽  
Metal Carbides ◽  
Functional Theory ◽  
Late Transition Metals ◽  
Late Transition ◽  
Early Transition

Previous work has shown that doping the TiC(001) surface with early transition metals significantly affects CO<sub>2</sub> adsorption and activation which opens a possible way to control this interesting chemistry. In this work we explore other possibilities which include non-transition metals elements (Mg, Ca, Sr, Al, Ga, In, Si, Sn) as well as late transition metals (Pd, Pt, Rh, Ir) and lanthanides (La, Ce) often used in catalysis. Using periodic slab models with large supercells and state-of-the-art density functional theory (DFT) based calculations, we show that, in all the studied cases, CO<sub>2</sub> appears as bent and, hence, activated. However, the effect is especially pronounced for dopants with large ionic crystal radii. These can increase desorption temperature by up to 230K, almost twice the value predicted when early transition metals are used as dopants. However, a detailed analysis of the results shows that the main effect does not come from electronic structure perturbations but from the distortion that the dopant generates into the surface atomic structure. A simple descriptor is proposed that would allow predicting the effect of the dopant on the CO<sub>2</sub> adsorption energy in transition metal carbide surfaces without requiring DFT calculations.

scholarly journals Predicting the Effect of Dopants on CO2 Adsorption on Transition Metal Carbides: Case Study on TiC (001)

2020 ◽  
Author(s):  
Marti Lopez ◽  
Francesc Vines ◽  
Michael Nolan ◽  
Frances Illas
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Density Functional ◽  
Transition Metal Carbide ◽  
Metal Carbides ◽  
Functional Theory ◽  
Late Transition Metals ◽  
Late Transition ◽  
Early Transition

Previous work has shown that doping the TiC(001) surface with early transition metals significantly affects CO<sub>2</sub> adsorption and activation which opens a possible way to control this interesting chemistry. In this work we explore other possibilities which include non-transition metals elements (Mg, Ca, Sr, Al, Ga, In, Si, Sn) as well as late transition metals (Pd, Pt, Rh, Ir) and lanthanides (La, Ce) often used in catalysis. Using periodic slab models with large supercells and state-of-the-art density functional theory (DFT) based calculations, we show that, in all the studied cases, CO<sub>2</sub> appears as bent and, hence, activated. However, the effect is especially pronounced for dopants with large ionic crystal radii. These can increase desorption temperature by up to 230K, almost twice the value predicted when early transition metals are used as dopants. However, a detailed analysis of the results shows that the main effect does not come from electronic structure perturbations but from the distortion that the dopant generates into the surface atomic structure. A simple descriptor is proposed that would allow predicting the effect of the dopant on the CO<sub>2</sub> adsorption energy in transition metal carbide surfaces without requiring DFT calculations.

Organic synthesis with the most abundant transition metal–iron: from rust to multitasking catalysts

2021 ◽  
Author(s):  
Sujoy Rana ◽  
Jyoti Prasad Biswas ◽  
Sabarni Paul ◽  
Aniruddha Paik ◽  
Debabrata Maiti
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Organic Synthesis ◽  
Present Review ◽  
Synthetic Chemistry ◽  
Late Transition Metals ◽  
Iron Chemistry ◽  
Late Transition

The promising aspects of iron in synthetic chemistry are being explored for three-four decades as a green and eco-friendly alternative to late transition metals. This present review unveils these rich iron-chemistry towards different transformations.

Transition Metal Chlorides Are Lewis Acids toward Terminal Chloride Attached to Late Transition Metals

2014 ◽  
Vol 53 (7) ◽  
pp. 3307-3310 ◽  
Author(s):  
Alice K. Hui ◽  
Brian J. Cook ◽  
Daniel J. Mindiola ◽  
Kenneth G. Caulton
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Lewis Acids ◽  
Metal Chlorides ◽  
Late Transition Metals ◽  
Late Transition

scholarly journals Late Transition Metal (LTM)-NHC Catalyzed Transformations of Renewable Chemicals to Fine Chemicals, Fuels, and Intermediates

2021 ◽  
Author(s):  
Kurra Mohan ◽  
Bollikolla Hari Babu ◽  
Khandapu Bala Murali Krishna ◽  
Kotra Vijay ◽  
Varala Ravi
Keyword(s):  
Natural Products ◽  
Transition Metal ◽  
Transition Metals ◽  
Vegetable Oils ◽  
Late Transition Metal ◽  
Fine Chemicals ◽  
Renewable Chemicals ◽  
Late Transition Metals ◽  
Late Transition

This title of the book chapter deals with the late transition metal-NHC (N-heterocyclic carbene) catalyzed transformations of renewable chemicals, i.e., bio-mass resources (carbohydrates/vegetable oils/natural products) into useful chemicals via oxidation, hydrogenation, dehydration, polymerization, hydrolysis, etc. along with brief introductory notes on late transition metals, carbenes, and renewable chemicals for better understanding to the reader.

scholarly journals Principles Determining the Structure of Transition Metals

2021 ◽  
Author(s):  
Samuel K. Riddle ◽  
Timothy R. Wilson ◽  
Malavikha Rajivmoorthy ◽  
M. E. Eberhart
Keyword(s):  
Kinetic Energy ◽  
Transition Metal ◽  
Transition Metals ◽  
Charge Density ◽  
Face Centered Cubic ◽  
Late Transition Metals ◽  
Inorganic Complexes ◽  
The Face ◽  
Late Transition ◽  
Face Centered

For the better part of a century researchers across disciplines have sought to explain the crystallography of the elemental transition metals: hexagonal close packed, body centered cubic, and face centered cubic in a form similar to that used to rationalize the structure of organic molecules and inorganic complexes. Pauling himself tried with limited success to address the origins of transition metal stability. These early investigators were handicapped, however, by incomplete knowledge regarding the structure of metallic charge density. Here we exploit modern approaches to charge analysis to first comprehensively describe transition metal charge density. Then, we use topological partitioning and quantum mechanically rigorous treatments of kinetic energy to account for the structure of the density as arising from the interactions between metallic tetrahedra. We argue that the crystallography of the early transition metals results from charge transfer from the so called &ldquo;octahedral&rdquo; to &ldquo;tetrahedral holes&rdquo; while the face centered cubic structure of the late transition metals is a consequence of antibonding interactions that increase octahedral hole kinetic energy.

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