Eleonora Ascrizzi, Jacek Goniakowski, Jijin Yang, Stefano Agnoli, Anna Maria Ferrari
{"title":"DFT study of the Moiré Pattern of FeO monolayer on Au(111)","authors":"Eleonora Ascrizzi, Jacek Goniakowski, Jijin Yang, Stefano Agnoli, Anna Maria Ferrari","doi":"10.1039/d4cp01546k","DOIUrl":null,"url":null,"abstract":"Metal oxides are a class of material of particular interest for catalytic purposes. Among them the iron oxide as a monolayer supported on gold, FeO/Au, stands out for its capability to promote the CO oxidation and the dissociation of O2 and H2. In this work, we use density functional theory calculations to characterize interfacial properties of this heterostructure. We consider a FeO/Au realistic model system, managing to reproduce the moiré pattern experimentally found. Specific features of the high-symmetry domains of the moiré are identified, providing a robust ground for establishing a structure-activity relationship and guessing how the surface would behave in catalytic conditions. We also describe a strategy to model smaller systems representative of each high-symmetry domains of the moiré, which will be useful in the future to model catalytic reaction mechanisms.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4cp01546k","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Metal oxides are a class of material of particular interest for catalytic purposes. Among them the iron oxide as a monolayer supported on gold, FeO/Au, stands out for its capability to promote the CO oxidation and the dissociation of O2 and H2. In this work, we use density functional theory calculations to characterize interfacial properties of this heterostructure. We consider a FeO/Au realistic model system, managing to reproduce the moiré pattern experimentally found. Specific features of the high-symmetry domains of the moiré are identified, providing a robust ground for establishing a structure-activity relationship and guessing how the surface would behave in catalytic conditions. We also describe a strategy to model smaller systems representative of each high-symmetry domains of the moiré, which will be useful in the future to model catalytic reaction mechanisms.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.