Search Results - "Kroes, G J"

SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces by Tchakoua, T., Gerrits, N., Smeets, E. W. F., Kroes, G.-J.

“…Accurate barriers for rate controlling elementary reactions on metal surfaces are key to understanding, controlling, and predicting the rate of heterogeneously…”
Get full text

Oxidation and Photo-Oxidation of Water on TiO2 Surface by Valdés, Á, Qu, Z.-W, Kroes, G.-J, Rossmeisl, J, Nørskov, J. K

“…The oxidation and photo-oxidation of water on the rutile TiO2(110) surface is investigated using density functional theory (DFT) calculations. We investigate…”
Get full text

Electronic friction dominates hydrogen hot-atom relaxation on Pd(100) by Blanco-Rey, M, Juaristi, J I, Díez Muiño, R, Busnengo, H F, Kroes, G J, Alducin, M

“…We study the dynamics of transient hot H atoms on Pd(100) that originated from dissociative adsorption of H2. The methodology developed here, denoted AIMDEF,…”
Get full text

Cluster Study of the Photo-Oxidation of Water on Rutile Titanium Dioxide (TiO2) by Valdés, Á, Kroes, G.-J

“…The photo-oxidation of water on the rutile TiO2 (110) surface is investigated using density functional theory calculations. A stable (TiO2)26 cluster is used…”
Get full text

Molecular Dynamics Simulations of CO2 Formation in Interstellar Ices by Arasa, C, van Hemert, M. C, van Dishoeck, E. F, Kroes, G. J

“…CO2 ice is one of the most abundant components in ice-coated interstellar ices besides H2O and CO, but the most favorable path to CO2 ice is still unclear…”
Get full text

Impact analysis of drought, water excess and salinity on grass production in The Netherlands using historical and future climate data by Kroes, J.G., Supit, I.

“…► Salinity effects on grass production are limited. ► Increasing CO 2 and limited drought stress results in increasing yields. ► Grassland in The Netherlands:…”
Get full text

Hydrogen dissociation on small aluminum clusters by Pino, I, Kroes, G J, van Hemert, M C

“…Transition states and reaction paths for a hydrogen molecule dissociating on small aluminum clusters have been calculated using density functional theory. The…”
Get more information

Predicting Catalysis:  Understanding Ammonia Synthesis from First-Principles Calculations by Hellman, A, Baerends, E. J, Biczysko, M, Bligaard, T, Christensen, C. H, Clary, D. C, Dahl, S, van Harrevelt, R, Honkala, K, Jonsson, H, Kroes, G. J, Luppi, M, Manthe, U, Nørskov, J. K, Olsen, R. A, Rossmeisl, J, Skúlason, E, Tautermann, C. S, Varandas, A. J. C, Vincent, J. K

“…Here, we give a full account of a large collaborative effort toward an atomic-scale understanding of modern industrial ammonia production over ruthenium…”
Get full text

Distributed ecohydrological modelling to evaluate the performance of irrigation system in Sirsa district, India: I. Current water management and its productivity by Singh, R., Kroes, J.G., van Dam, J.C., Feddes, R.A.

“…Distributed ecohydrological modelling can provide a useful tool to evaluate the performance of irrigation systems at different spatial and temporal scales…”
Get full text

Electrolysis of water on oxide surfaces by Rossmeisl, J., Qu, Z.-W., Zhu, H., Kroes, G.-J., Nørskov, J.K.

“…In this paper, density functional theory (DFT) calculations are performed to analyze the electrochemical water-splitting process producing molecular oxygen (O…”
Get full text

Toward a Specific Reaction Parameter Density Functional for H 2 + Ni(111): Comparison of Theory with Molecular Beam Sticking Experiments by Tchakoua, T., Smeets, E. W. F., Somers, M., Kroes, G.-J.

Get full text

Toward a Specific Reaction Parameter Density Functional for H2 + Ni(111): Comparison of Theory with Molecular Beam Sticking Experiments by Tchakoua, T, Smeets, E. W. F, Somers, M, Kroes, G.-J

“…Accurate barriers for rate controlling elementary surface reactions are key to understanding, controlling, and predicting the rate of overall heterogeneously…”
Get full text

Molecular surface structure of ice(0001): dynamical low-energy electron diffraction, total-energy calculations and molecular dynamics simulations by Materer, N., Starke, U., Barbieri, A., Van Hove, M.A., Somorjai, G.A., Kroes, G.-J., Minot, C.

“…A structural study of the surface of an ultrathin ice film grown on a Pt(111) substrate was performed using dynamical low-energy electron diffraction (LEED) at…”
Get full text

Sticking of Hydrogen Atoms to Crystalline Ice Surfaces:  Dependence on Incidence Energy and Surface Temperature by Al-Halabi, A, Kleyn, A. W, van Dishoeck, E. F, Kroes, G. J

“…We present results of classical trajectory calculations on the sticking of hydrogen atoms to the basal plane (0001) face of crystalline ice, Ih. The sticking…”
Get full text

Dissociative chemisorption of H2 on Pt(111): isotope effect and effects of the rotational distribution and energy dispersion by VINCENT, J. K, OLSEN, R. A, KROES, G. J, BAERENDS, E. J

“…Six-dimensional quantum dynamics calculations on dissociative scattering of H2 and D2 from Pt(111) are performed. The six-dimensional potential energy surface…”
Get full text

Chemically Accurate Simulation of a Prototypical Surface Reaction: H₂ Dissociation on Cu(111) by Díaz, C, Pijper, E, Olsen, R.A, Busnengo, H.F, Auerbach, D.J, Kroes, G.J

“…Methods for accurately computing the interaction of molecules with metal surfaces are critical to understanding and thereby improving heterogeneous catalysis…”
Get full text

Reactive scattering of H2 from Cu(100): comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment by Sementa, L, Wijzenbroek, M, van Kolck, B J, Somers, M F, Al-Halabi, A, Busnengo, H F, Olsen, R A, Kroes, G J, Rutkowski, M, Thewes, C, Kleimeier, N F, Zacharias, H

“…We present new experimental and theoretical results for reactive scattering of dihydrogen from Cu(100). In the new experiments, the associative desorption of…”
Get more information

Dynamics on Six-Dimensional Potential Energy Surfaces for H2/Cu(111): Corrugation Reducing Procedure versus Modified Shepard Interpolation Method and PW91 versus RPBE by Díaz, C, Olsen, R. A, Busnengo, H. F, Kroes, G. J

“…We have constructed first principle based six-dimensional (6D) potential energy surfaces (PESs) describing the interaction of H2 with Cu(111) obtained by…”
Get full text

Sticking of Hyperthermal CO to the (0001) Face of Crystalline Ice by Al-Halabi, A, Kleyn, A. W, van Dishoeck, E. F, van Hemert, M. C, Kroes, G. J

“…We present the results of classical trajectory calculations on the sticking of hyperthermal CO to the basal plane (0001) face of ice I h , for normal and…”
Get full text

Real time chemical dynamics at surfaces by Bonn, M., Kleyn, A.W., Kroes, G.J.

“…It is a major goal in surface science to make movies of molecules on surfaces, in which the reaction of the molecules on the surface can be followed on a…”
Get full text