14 search results for “density functional theory” in the Public website
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Nuclear Quantum Effects in Solid Water
Ice, the solid state of water, plays an important role on our planet as well as the entire universe.Despite the fact that an individual water molecule has a very simple structure, its chemical bonding in the solid phase can be surprisingly complex.
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Destroy, Create, Transform and Sublimate. Laboratory Dissociation Studies on Polycyclic Aromatic Hydrocarbons and Analogues
The aromatic infrared bands (AIBs) seen throughout the interstellar medium (ISM) are generally thought to be carried by polycyclic aromatic hydrocarbons (PAHs) and their nitrogen analogues (PANHs).
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Development of highly accurate density functionals for H2 dissociation on transition metals
Metals surfaces form a group of effective catalysts for the reaction of small molecules such as hydrogen (H2).
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Interstellar Catalysts and the PAH universe
Organic molecules in interstellar space are important as they influence the structure of galaxies and star formations. Studying catalytic processes in space allows us to understand how molecular species are formed and chemically evolved in the interstellar medium and solar system objects.
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Francesco BudaFaculty of Science
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Surface Temperature and the Dynamics of H2 on Cu(111)
Heterogeneous catalysis is one of the fundamental processes of modern life, being common in industrial refinery and hydrogen vehicles, all the way to the living cell. The dissociation of H2 on Cu(111) is an important benchmark system for studying heterogeneous catalysis, with a large and varied amount…
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Computational electrocatalysis
This dissertation focused on computational methods based on first principles calculations using the Density Functional Theory (DFT) framework. Emphasis was laid on affordable methods that can provide a tradeoff between computational expense and accuracy.
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Hydrogen dissociation on metal surfaces
Promotor: G. J. Kroes
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Jörg MeyerFaculty of Science
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Highly Accurate Simulations and Benchmarking of Molecule-Surface Reactions
Heterogeneous catalyzed processes are highly significant to the chemical industry. Dissociative chemisorption (DC) of molecules on surfaces is always considered as a step with a high degree of rate control for heterogeneous catalysis.
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Accurate modeling of the dynamics of dissociative chemisorption on metal surfaces
Fundamental understanding of molecular reactions on metal surfaces is important for improving heterogeneous catalysis.
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Understanding the Surface Structure of Catalysts and 2D Materials at the Atomic Scale
The work in this thesis demonstrates how to obtain an atomic-scale picture of a diverse set of complex surface structures observed using STM, under disparate conditions.
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Observing what cannot be observed: computational electrochemistry from carbon to hydrogen
In this thesis, we consider various (electro)chemical phenomena at surfaces and nanoparticles and their underlying atomistic processes, which we studied using first-principles methods such as density functional theory.
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Ab initio molecular dynamics calculations on reactions of molecules with metal surfaces
Promotor: Prof.dr. G.J. Kroes