Dr. Joachim Paier

Dr. Paier erforscht mit computergestützten Methoden (Dichtefunktionaltheorie und verwandte Verfahren) die Wechselwirkung von Molekülen wie CO₂, Wasserstoff und Kohlenwasserstoffen mit Oberflächen von Metalloxiden und Metallen. Sein aktueller Fokus liegt auf der Aktivierung von CO₂ an Oxidoberflächen sowie auf katalytischen Prozessen an unterstützten Metallclustern — Themen mit direkter Relevanz für die Katalyse-Industrie, insbesondere für Anwendungen in der CO₂-Umwandlung und der heterogenen Katalyse. Er kombiniert dabei theoretische Vorhersagen mit experimentellen Daten (Spektroskopie, Rastertunnelmikroskopie) und entwickelt hybride Rechenmethoden, um die Genauigkeit von Oberflächenreaktionen zu verbessern. Seine Arbeiten ermöglichen es, Katalysatoren auf atomarer Ebene zu verstehen und gezielt zu optimieren.

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• SFB 1109/2: Wechselwirkung zwischen Wasser und Metalloxidoberflächen: Computergestützte Studien an Dünnschichtmodellen (TP C 02)

  Quelle ↗

  Förderer: DFG Sonderforschungsbereich Zeitraum: 01/2018 - 12/2018 Projektleitung: Dr. Joachim Paier

• Dichtefunktionaltheorie-Studien zur Aktivierung von CO2 an Spinell-Oxidoberflächen

  Quelle ↗

  Förderer: DFG Sachbeihilfe Zeitraum: 07/2019 - 12/2021 Projektleitung: Dr. Joachim Paier

• Screened hybrid density functionals applied to solids

  2006

  The Journal of Chemical Physics · DOI

  Hybrid Fock exchange/density functional theory functionals have shown to be very successful in describing a wide range of molecular properties. For periodic systems, however, the long-range nature of the Fock exchange interaction and the resultant large computational requirements present a major drawback. This is especially true for metallic systems, which require a dense Brillouin zone sampling. Recently, a new hybrid functional [HSE03, J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)] that addresses this problem within the context of methods that evaluate the Fock exchange in real space was introduced. We discuss the advantages the HSE03 functional brings to methods that rely on a reciprocal space description of the Fock exchange interaction, e.g., all methods that use plane wave basis sets. Furthermore, we present a detailed comparison of the performance of the HSE03 and PBE0 functionals for a set of archetypical solid state systems by calculating lattice parameters, bulk moduli, heats of formation, and band gaps. The results indicate that the hybrid functionals indeed often improve the description of these properties, but in several cases the results are not yet on par with standard gradient corrected functionals. This concerns in particular metallic systems for which the bandwidth and exchange splitting are seriously overestimated.

• Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment

  2013

  Chemical Reviews · DOI

  ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTOxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to ExperimentJoachim Paier, Christopher Penschke, and Joachim Sauer*View Author Information Institut für Chemie, Humboldt Universität, 10099 Berlin, Germany*E-mail: [email protected]Cite this: Chem. Rev. 2013, 113, 6, 3949–3985Publication Date (Web):May 7, 2013Publication History Received14 December 2012Published online7 May 2013Published inissue 12 June 2013https://pubs.acs.org/doi/10.1021/cr3004949https://doi.org/10.1021/cr3004949review-articleACS PublicationsCopyright © 2013 American Chemical SocietyRequest reuse permissionsArticle Views15497Altmetric-Citations856LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Defects,Defects in solids,Energy,Gold,Oxides Get e-Alerts