Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation-Reference-Cited by-同舟云学术

Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation

Author:

Fantauzzi Donato¹²³,Bandlow Jochen¹²³,Sabo Lehel¹²³,Mueller Jonathan E.¹²³^ORCID,van Duin Adri C. T.⁴⁵⁶,Jacob Timo¹²³

Affiliation:

1. Institut für Elektrochemie

2. Universität Ulm

3. D-89069 Ulm, Germany

4. Department of Mechanical and Nuclear Engineering

5. Pennsylvania State University

6. University Park, USA

Abstract

A ReaxFF force field description of Pt–O systems has been developed, validated and applied to oxygen diffusion on Pt(111).

Funder

American Friends of the Alexander von Humboldt Foundation

European Research Council

Directorate for Biological Sciences

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

Reference129 articles.

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