A DFT Study of Transition States for C-H Activation on the Ru(0001) Surface

I.M. Ciobica; F.G. Frechard; R.A. Santen, van; A.W. Kleyn; J. Hafner

doi:10.1021/jp993314l

A DFT Study of Transition States for C-H Activation on the Ru(0001) Surface

I.M. Ciobica, F.G. Frechard, R.A. Santen, van, A.W. Kleyn, J. Hafner

Inorganic Materials & Catalysis

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Abstract

The transition states of the elementary reactions for the dissociation of methane on the ruthenium (0001) surface have been investigated with DFT periodic calculations and the nudged elastic band method (NEB) for 25% coverages. The calculated barriers are 85 kJ mol(-1) for methane decomposition, 49 kJ mol(-1) for methyl decomposition, and 16 kJ mol(-1) for methylene decomposition, respectively. The decomposition of CHads requires the highest activation energy from the series with 108 kJ mol(-1). Discussion concerning chemical bonding aspects of the transition states structures is provided for

Original language	English
Pages (from-to)	3364-3369
Number of pages	6
Journal	Journal of Physical Chemistry B
Volume	104
Issue number	14
DOIs	https://doi.org/10.1021/jp993314l
Publication status	Published - 2000

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title = "A DFT Study of Transition States for C-H Activation on the Ru(0001) Surface",

abstract = "The transition states of the elementary reactions for the dissociation of methane on the ruthenium (0001) surface have been investigated with DFT periodic calculations and the nudged elastic band method (NEB) for 25% coverages. The calculated barriers are 85 kJ mol(-1) for methane decomposition, 49 kJ mol(-1) for methyl decomposition, and 16 kJ mol(-1) for methylene decomposition, respectively. The decomposition of CHads requires the highest activation energy from the series with 108 kJ mol(-1). Discussion concerning chemical bonding aspects of the transition states structures is provided for",

author = "I.M. Ciobica and F.G. Frechard and {Santen, van}, R.A. and A.W. Kleyn and J. Hafner",

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T1 - A DFT Study of Transition States for C-H Activation on the Ru(0001) Surface

AU - Ciobica, I.M.

AU - Frechard, F.G.

AU - Santen, van, R.A.

AU - Kleyn, A.W.

AU - Hafner, J.

PY - 2000

Y1 - 2000

N2 - The transition states of the elementary reactions for the dissociation of methane on the ruthenium (0001) surface have been investigated with DFT periodic calculations and the nudged elastic band method (NEB) for 25% coverages. The calculated barriers are 85 kJ mol(-1) for methane decomposition, 49 kJ mol(-1) for methyl decomposition, and 16 kJ mol(-1) for methylene decomposition, respectively. The decomposition of CHads requires the highest activation energy from the series with 108 kJ mol(-1). Discussion concerning chemical bonding aspects of the transition states structures is provided for

AB - The transition states of the elementary reactions for the dissociation of methane on the ruthenium (0001) surface have been investigated with DFT periodic calculations and the nudged elastic band method (NEB) for 25% coverages. The calculated barriers are 85 kJ mol(-1) for methane decomposition, 49 kJ mol(-1) for methyl decomposition, and 16 kJ mol(-1) for methylene decomposition, respectively. The decomposition of CHads requires the highest activation energy from the series with 108 kJ mol(-1). Discussion concerning chemical bonding aspects of the transition states structures is provided for

U2 - 10.1021/jp993314l

DO - 10.1021/jp993314l

M3 - Article

SN - 1520-6106

VL - 104

SP - 3364

EP - 3369

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 14

ER -

A DFT Study of Transition States for C-H Activation on the Ru(0001) Surface

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