The origins of the similarities between late transition metals and early transition metal monocarbides

1996 ◽  
pp. 107-120 ◽  
Author(s):  
M. E. Eberhart ◽  
J. M. MacLaren
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Early Transition Metal ◽  
Late Transition Metals ◽  
Late Transition ◽  
Early Transition

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 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.

Multiple d–d bonds between early transition metals in TM2Lin (TM = Sc, Ti) superatomic molecule clusters

Nanoscale ◽  
2020 ◽  
Vol 12 (39) ◽  
pp. 20506-20512
Author(s):  
Yichun Zhou ◽  
Xinlei Yu ◽  
Longjiu Cheng
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Early Transition Metal ◽  
Early Transition

Early transition metal Sc–Sc form d–d quintuple bonds via superatomic bonding in the Li20Sc2 cluster.

Sign in / Sign up

Export Citation Format

Share Document