Reaction Mechanism in the Stereospecific 1,4-Polymerization of Butadiene with Ziegler−Natta Type Catalysts of Early Transition Metals:  Comprehensive Density Functional Investigation for the Cationic [TiIIICp(polybutadienyl)(butadiene)]+Active Catalyst

2003 ◽  
Vol 22 (13) ◽  
pp. 2729-2740 ◽  
Author(s):  
Sven Tobisch
Keyword(s):  
Reaction Mechanism ◽  
Transition Metals ◽  
Density Functional ◽  
Active Catalyst ◽  
Functional Investigation ◽  
Early Transition

Theoretical insight on reactivity trends in CO2 electroreduction across transition metals

2016 ◽  
Vol 6 (4) ◽  
pp. 1042-1053 ◽  
Author(s):  
Sneha A. Akhade ◽  
Wenjia Luo ◽  
Xiaowa Nie ◽  
Aravind Asthagiri ◽  
Michael J. Janik
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Transition Metals ◽  
Density Functional ◽  
Functional Theory ◽  
Co2 Electroreduction ◽  
Theoretical Insight

Density Functional Theory (DFT) based models have been widely applied towards investigating and correlating the reaction mechanism of CO2 electroreduction (ER) to the activity and selectivity of potential electrocatalysts.

scholarly journals Theoretical investigation on the effect of the ligand on bis-silylation of C(sp)–C(sp) by Ni complexes

RSC Advances ◽  
2022 ◽  
Vol 12 (2) ◽  
pp. 1005-1010
Author(s):  
Li Hui ◽  
He Yuhan ◽  
Wang Jiaqi
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Transition Metal ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Active Catalyst ◽  
Organic Ligand ◽  
Organic Complex ◽  
Functional Theory ◽  
Rate Determining Step

Density functional theory (DFT) is used to study the bis-silylation of alkynes catalyzed by a transition metal nickel–organic complex; the active catalyst, the organic ligand, the reaction mechanism, and rate-determining step are discussed in this paper.

Density Functional Study of Tetraphenolate and Calix[4]arene Complexes of Early Transition Metals

2001 ◽  
Vol 40 (7) ◽  
pp. 1544-1549 ◽  
Author(s):  
Simona Fantacci ◽  
Antonio Sgamellotti ◽  
Nazzareno Re ◽  
Carlo Floriani
Keyword(s):  
Transition Metals ◽  
Density Functional ◽  
Functional Study ◽  
Arene Complexes ◽  
Density Functional Study ◽  
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.

Density functional investigation on the cycloreversion of cyclobutane radical cation: new reaction mechanism

2002 ◽  
Vol 360 (3-4) ◽  
pp. 283-288 ◽  
Author(s):  
Zheng-wang Qu ◽  
Hui Zhu ◽  
Xiao-dong Zhang ◽  
Xi-cheng Ai ◽  
Jian-ping Zhang ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Radical Cation ◽  
Density Functional ◽  
Functional Investigation
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