Density functional periodic study of the dehydrogenation of methane on Pd (1 1 1) surface
Z Jiang, L Li, J Xu, T Fang - Applied surface science, 2013 - Elsevier
The adsorption and dehydrogenation mechanism of CH 4 on Pd (1 1 1) surface was studied
using density functional theory (DFT) together with periodic slab models. According to the …
using density functional theory (DFT) together with periodic slab models. According to the …
[HTML][HTML] IR spectroscopic characterization of products of methane and cyclopropane activation by Ru cations
Methane and cyclopropane (cC 3 H 6) were reacted with Ru+ ions in a room temperature
ion trap and the resulting products were identified using a combination of mass …
ion trap and the resulting products were identified using a combination of mass …
Activation of methane by Ru+: Experimental and theoretical studies of the thermochemistry and mechanism
PB Armentrout, YM Chen - International Journal of Mass Spectrometry, 2017 - Elsevier
The reaction of Ru+ with CH 4 is studied using a guided-ion beam tandem mass
spectrometer. Consistent with previous work, no reactivity is observed at thermal energies …
spectrometer. Consistent with previous work, no reactivity is observed at thermal energies …
DFT studies for activation of C–H bond in methane by gas-phase Rhn+ (n= 1− 3)
YY Liu, ZY Geng, YC Wang, JL Liu, XF Hou - … and Theoretical Chemistry, 2013 - Elsevier
The mechanism of Rh n+(n= 1− 3) catalyzed methane activation has been investigated
theoretically. All structures on the potential energy surfaces are optimized at the density …
theoretically. All structures on the potential energy surfaces are optimized at the density …
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 …
DFT Studies of Interaction between Methane and Single Metal Atoms: Co, Rh, Ir, Ni, Pd, and Pt
C Mason, L Wang - 2023 - chemrxiv.org
Density functional theory (DFT) calculations were performed to study the interactions
between methane and single atom of six metals, Co, Rh, Ir, Ni, Pd, and Pt. Understanding …
between methane and single atom of six metals, Co, Rh, Ir, Ni, Pd, and Pt. Understanding …
Density functional theory investigation of the ruthenium-catalyzed cycloisomerization of silicon-tethered 1, 7-enynes
XH Zhang, KT Wang, T Zhang - Computational and Theoretical Chemistry, 2016 - Elsevier
Density functional theory calculations at the M06-2X/6-31G (d, p)(RECPs for Ru) level of
theory are performed to explore the reaction mechanism for the cycloisomerization of silicon …
theory are performed to explore the reaction mechanism for the cycloisomerization of silicon …
Theoretical investigation of the mechanism of tritiated methane dehydrogenation reaction using nickel-based catalysts
L Dong, J Li, B Deng, Y Yang, H Wang, W Li… - Fusion Engineering and …, 2015 - Elsevier
The mechanism of tritiated methane dehydrogenation reaction catalyzed by nickel-based
catalyst was investigated in detail by density functional theory (DFT) at the B3LYP/[6-311++ …
catalyst was investigated in detail by density functional theory (DFT) at the B3LYP/[6-311++ …