Adsorption on surfaces simulated by an embedded cluster approach within the relativistic density functional theory

Jacob, Timo; Geschke, D.; Fritzsche, S.; Sepp, W.‐D.; Fricke, B.; Anton, J.; Varga, S.

doi:10.1016/s0039-6028(01)01046-9

Cited by 25 publications

(8 citation statements)

References 34 publications

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“…This permits treatment of open shell systems. The method, particularly, the embedded cluster procedure [53] (Fig. 3), allows for treatment of very large systems, which makes it suitable for study of adsorption phenomenon on surfaces of solids.…”

Section: Molecular Methodsmentioning

confidence: 99%

Relativistic electronic structure studies on the heaviest elements

Pershina¹

2011

Radiochimica Acta

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Summary. Spectacular developments in relativistic quantum theory and computational algorithms in the last two decades allowed for accurate predictions of properties of the heaviest elements and their experimental behaviour. The most recent works in this area of investigations are overviewed. Preference is given to those related to experimental research. The role of relativistic effects is elucidated.

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Section: Molecular Methodsmentioning

confidence: 99%

Relativistic electronic structure studies on the heaviest elements

Pershina¹

2011

Radiochimica Acta

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“…When converged clusters are used in simulations, calculated binding energies agree quite well with periodic calculations at low adsorbate coverages. Besides oxygen on Pt, other metal surfaces sometimes require even more atoms before convergence is achieved (for example, 56 atoms for Cu(100), [30] or > 100 atoms for Al(100) [31] ).…”

Section: Cluster Model Approachmentioning

confidence: 99%

Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111)

2010

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Computational modeling can provide important insights into chemical reactions in both applied and fundamental fields of research. One of the most critical processes needed in practical renewable energy sources is the oxygen reduction reaction (ORR). Besides being the key process in combustion and corrosion, the ORR has an elusive mechanism that may proceed in a number of complicated reaction steps in electrochemical fuel cells. Indeed, the mechanism of the ORR on highly studied Pt(111) electrodes has been the subject of interest and debate for decades. Herein, we first outline the theory behind these types of simulations and then show how to use these quantum mechanical approaches and approximations to create a realistic model. After reviewing the performance of these methods in studying the binding of molecular oxygen to Pt(111), we then outline our own results in elucidating the ORR and its dependence on environmental parameters, such as solvent, thermodynamic energies, and the presence of an external electrode potential. This approach can, in principle, be applied to other equally complicated investigations of other surfaces or electrochemical reactions.

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“…While this is valid for Pt clusters, surfaces of other metals might require more extended systems (for example, ! 56 atoms for Cu-A C H T U N G T R E N N U N G (100), [45] or > 100 atoms for AlA C H T U N G T R E N N U N G (100) [46] ]. Thus, although finite systems are able to mimic surfaces, careful studies on clustersize convergence are necessary.…”

Section: Surface Modelmentioning

confidence: 99%

Water Formation on Pt and Pt‐based Alloys: A Theoretical Description of a Catalytic Reaction

2006

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In the past, the modeling of catalytic processes was limited by the size and complexity of the systems involved. However, the enormous progress in both computer power and theoretical methods has made computational modeling a valuable tool in increasing our knowledge of catalytic reactions on the atomic scale. While complex reactions can be studied by dividing the overall reaction into a series of steps calculable by quantum mechanics, the combination with methods appropriate for larger time and length scales enables the gap between these regimes to be bridged. This provides a more realistic modeling of the experimental system and allows important environmental effects such as solvation to be taken into account. In this Minireview we describe some of the main theoretical methodologies that are used to study catalytic properties and reactions on surfaces. Using these methods, we study the seemingly simple reaction of water formation out of hydrogen and oxygen on Pt and Pt/Ni alloy catalysts. To provide a more realistic description we also discuss the interesting effects determined by hydrating the system or using alloy nanoparticles rather than extended surfaces.

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Adsorption on surfaces simulated by an embedded cluster approach within the relativistic density functional theory

Cited by 25 publications

References 34 publications

Relativistic electronic structure studies on the heaviest elements

Relativistic electronic structure studies on the heaviest elements

Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111)

Water Formation on Pt and Pt‐based Alloys: A Theoretical Description of a Catalytic Reaction

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