Add to ORKGMolecular reactions at the metal/perovskite-oxide interface are investigated by ab initio molecular-dynamics simulations. The microscopic processes of dissociative adsorption of a hydrogen molecule on the metal surface are clarified. It is shown that excess oxygen atoms on the oxide surface promote the migration of the proton from the metal surface to the oxide. We also investigate the structural and dynamic properties of water molecules on the perovskite-oxide surface
The main subject of this thesis is the catalytic water production reaction on metal surfaces. This r...
Interactions of molecules and atoms with surfaces are vital to many modern technological application...
The structure and properties of water films in contact with metal surfaces are crucial to understand...
First-principles studies of the proton dynamics in perovskite oxides and the water adsorption on var...
Recent years have witnessed an ever growing interest in theoretically studying chemical processes at...
Surfaces of main group and transition metal oxides are covered by a layer of adsorbed water molecule...
The poor environmental stability of organometallic halide perovskite solar cells presents a big chal...
We apply first-principles molecular dynamics and static calculations in the study of several layers ...
Initial water deposition on the moderately reactive precious metal surface Ru(0001) has been thought...
Recent theoretical progress in gas-surface reaction dynamics, a field relevant to heterogeneous cata...
Funding Information: This work was supported by Business Finland through project Molecular Modelling...
The dissociation of water is an important step in many chemical processes at solid surfaces. In part...
We performed a series of density functional theory calculations of dissociative oxygen adsorption on...
The hydroxylation structural features of the first adsorption layer and its connection to proton tr...
Abstract The interaction of the primary water dissociation products H, O and OH with various (111) m...
The main subject of this thesis is the catalytic water production reaction on metal surfaces. This r...
Interactions of molecules and atoms with surfaces are vital to many modern technological application...
The structure and properties of water films in contact with metal surfaces are crucial to understand...
First-principles studies of the proton dynamics in perovskite oxides and the water adsorption on var...
Recent years have witnessed an ever growing interest in theoretically studying chemical processes at...
Surfaces of main group and transition metal oxides are covered by a layer of adsorbed water molecule...
The poor environmental stability of organometallic halide perovskite solar cells presents a big chal...
We apply first-principles molecular dynamics and static calculations in the study of several layers ...
Initial water deposition on the moderately reactive precious metal surface Ru(0001) has been thought...
Recent theoretical progress in gas-surface reaction dynamics, a field relevant to heterogeneous cata...
Funding Information: This work was supported by Business Finland through project Molecular Modelling...
The dissociation of water is an important step in many chemical processes at solid surfaces. In part...
We performed a series of density functional theory calculations of dissociative oxygen adsorption on...
The hydroxylation structural features of the first adsorption layer and its connection to proton tr...
Abstract The interaction of the primary water dissociation products H, O and OH with various (111) m...
The main subject of this thesis is the catalytic water production reaction on metal surfaces. This r...
Interactions of molecules and atoms with surfaces are vital to many modern technological application...
The structure and properties of water films in contact with metal surfaces are crucial to understand...