Density functional theory study on the reaction mechanism of Ni+-catalysed cyclohexane dehydrogenation
Y Yuan, N Yuan, T Guo, H Bai, H Xia, Y Ren, Q Guo - Structural Chemistry, 2022 - Springer
A detailed theoretical analysis of the mechanism of chemical bond activation in cyclohexane
catalysed by the atomic transition-metal cation Ni+ was performed by density functional …
catalysed by the atomic transition-metal cation Ni+ was performed by density functional …
A comparison of methane activation on catalysts Pt2 and PtNi
The microscopic mechanisms of methane activation on the surface of two catalysts Pt 2 and
PtNi are studied, using the B3LYP method of Density Functional Theory (DFT). Two reaction …
PtNi are studied, using the B3LYP method of Density Functional Theory (DFT). Two reaction …
Methane Activation by MH+ (M = Os, Ir, and Pt) and Comparisons to the Congeners of MH+ (M = Fe, Co, Ni and Ru, Rh, Pd)
S Liu, Z Geng, Y Wang, Y Yan - The Journal of Physical Chemistry …, 2012 - ACS Publications
The mechanism of ligated-transition-metal-[MH+ (M= Os, Ir, and Pt)] catalyzed methane
activation has been computed at the B3LYP level of density functional theory. The B3LYP …
activation has been computed at the B3LYP level of density functional theory. The B3LYP …
Density functional theory investigation on the mechanism of dehydrogenation of cyclohexane catalyzed by heteronuclear NiTi+
X Zhang, Y Nie, Y Yuan, F Lu, Z Geng - Computational and Theoretical …, 2020 - Elsevier
Quantum chemical calculations using density functional theory (DFT) at the B3LYP level
have been performed to investigate the mechanism of dehydrogenation of cyclohexane …
have been performed to investigate the mechanism of dehydrogenation of cyclohexane …
A theoretical study on platinum-catalyzed cycloisomerization of 2-ethynyl-1-ferrocenylbenzene
XH Zhang, LP Jiang, SS Li, KT Wang - Computational and Theoretical …, 2017 - Elsevier
Density functional theory calculations are carried out to explore the reaction mechanism for
the cycloisomerization of 2-ethynyl-1-ferrocenylbenzene by using PtCl 2 as a catalyst at the …
the cycloisomerization of 2-ethynyl-1-ferrocenylbenzene by using PtCl 2 as a catalyst at the …
Toward a microscopic understanding of the catalytic oxidation of methane on metal surfaces using density functional theory: a review
R Wang, J Chen, W Zhao, X Zhang, J Ran - Theoretical Chemistry …, 2019 - Springer
The mechanism of the catalytic oxidation of methane on metal surfaces is increasingly used
in different fields of chemical technology and process development. The practical desire to …
in different fields of chemical technology and process development. The practical desire to …
A theoretical mechanistic study for CH and CC bond activations of cyclohexane catalyzed by NiAl+ in the gas phase
YN Yuan, GY Wang, XX Zhang, YX Nie… - … and Theoretical Chemistry, 2018 - Elsevier
The first thorough theoretical mechanism analysis of heteronuclear bimetallic cation NiAl+
with cyclohexane has been investigated on singlet and triplet potential energy surfaces …
with cyclohexane has been investigated on singlet and triplet potential energy surfaces …
Gas-phase activation of methane with PtOH+
S Liu, J Cheng, Q Li, W Li - Computational and Theoretical Chemistry, 2018 - Elsevier
Based on the density functional theory (DFT) level, the thermal reaction of PtOH+ with
methane has been investigated theoretically using the empirically parametrized hybrid …
methane has been investigated theoretically using the empirically parametrized hybrid …