Surface Corrugation in the Dissociative Adsorption of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>on Cu(100)

White, J. A.; Bird, David M.; Payne, Michael; Štich, Ivan

doi:10.1103/physrevlett.73.1404

Cited by 223 publications

(134 citation statements)

References 22 publications

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“…Second, we check our DFT results for consistency with other recent GGA-slab results for the same system 19 and also for H 2 ϩCu͑111͒. 12 Such checks should be useful for several reasons.…”

Section: Introductionmentioning

confidence: 80%

“…Work done on the H 2 ϩCu system and aimed at calculating the ''threshold'' or ''barrier'' to the reaction includes experiments, 1-11 electronic structure calculations, [12][13][14][15][16][17][18][19] and dynamical studies. [20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39] The experimentally obtained reaction probabilities or sticking coefficients can be interpreted in terms of reaction thresholds, which are related to the barrier height obtained from electronic structure studies in a nontrivial way.…”

Section: Introductionmentioning

confidence: 99%

“…Obviously, in calculating the barrier height care must be taken that the errors ͑either in the theoretical model or in the numerical methods used to solve the theoretical model͒ are not of the same order as the barrier itself. The required accuracy has only recently become available 12,19,42,43 from density functional calculations using gradient corrections in conjunction with the use of slabs to model the interaction of the molecule with the metal.…”

Section: Introductionmentioning

confidence: 99%

“…At the same time, small implementation errors can easily result in errors in the barrier height of a few tenths of an eV. 18,19 In such a situation it is obviously of use to compare results of using slightly different methods for identical or similar systems.…”

Section: Introductionmentioning

confidence: 99%

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Dissociation of H2 on Cu(100): Dynamics on a new two-dimensional potential energy surface

Wiesenekker

Kroes

Baerends

et al. 1995

The Journal of Chemical Physics

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A two-dimensional ͑2-D͒ potential energy surface ͑PES͒ has been calculated for H 2 interacting with the ͑100͒ face of copper. The PES is for H 2 approaching with its internuclear axis parallel to the surface and dissociating over a bridge site into neighboring hollow sites. The density functional calculations were performed both within the local density approximation ͑LDA͒ and within a generalized gradient approximation ͑GGA͒. The LDA surface shows no barrier to chemisorption, but the GGA surface has a barrier of height 0.4 eV. A fit of the GGA surface has been used to calculate reaction probabilities for H 2 in its vϭ0 and vϭ1 vibrational states, employing a wave packet method. The 2-D wave packet results for the vϭ0 and vϭ1 thresholds are consistent with experiment, indicating that the barrier height calculated within the GGA used is accurate. The GGA results for the value of the barrier height are also consistent with the GGA value ͑0.

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Section: Introductionmentioning

confidence: 80%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Dissociation of H2 on Cu(100): Dynamics on a new two-dimensional potential energy surface

Wiesenekker

Kroes

Baerends

et al. 1995

The Journal of Chemical Physics

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show abstract

“…The exchange-correlation function was treated by the generalized gradient approximation based on Perdew-Wang functional theory (PW91) [36,37]. The interactions of electrons and ions were depicted by using the projector-augmented-wave (PAW) method [38,39] with a plane wave cutoff energy of 400 eV.…”

Section: Methodsmentioning

confidence: 99%

Reaction mechanism for methanol oxidation on Au(111): A density functional theory study

Liu¹,

Jin²,

Zhang³

et al. 2013

Applied Surface Science

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Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study

Milman¹,

Winkler²,

White³

et al. 2000

Int. J. Quant. Chem.

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1,624

692

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Recent developments in density functional theory (DFT) methods applicable to studies of large periodic systems are outlined. During the past three decades, DFT has become an essential part of computational materials science, addressing problems in materials design and processing. The theory allows us to interpret experimental data and to generate property data (such as binding energies of molecules on surfaces) for known materials, and also serves as an aid in the search for and design of novel materials and processes. A number of algorithmic implementations are currently being used, including ultrasoft pseudopotentials, efficient iterative schemes for solving the one-electron DFT equations, and computationally efficient codes for massively parallel computers. The first part of this article provides an overview of plane-wave pseudopotential DFT methods. Their capabilities are subsequently illustrated by examples including the prediction of crystal structures, the study of the compressibility of minerals, and applications to pressure-induced phase transitions. Future theoretical and computational developments are expected to lead to improved accuracy and to treatment of larger systems with a higher computational efficiency.

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Surface Corrugation in the Dissociative Adsorption ofH2on Cu(100)

Cited by 223 publications

References 22 publications

Dissociation of H2 on Cu(100): Dynamics on a new two-dimensional potential energy surface

Dissociation of H2 on Cu(100): Dynamics on a new two-dimensional potential energy surface

Reaction mechanism for methanol oxidation on Au(111): A density functional theory study

Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study

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