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Recent progress in computational exploration and design of functional materials


Luber, Sandra (2019). Recent progress in computational exploration and design of functional materials. Computational Materials Science, 161:127-134.

Abstract

In this review, we summarize our work for the computational study and design of functional materials. Emphasis is laid on computational spectroscopy in the condensed phase as well as exploration of solar light-driven water splitting. In particular, dynamic ab initio methods have been in the focus of recent developments. This has enabled computationally efficient access to spectroscopic signatures, local properties, and innovative analysis of complex systems. Examples involve periodic subsystem density functional theory and density functional perturbation theory as well as (vibrational) spectroscopy such as Raman (optical activity) spectroscopy or sum frequency generation for in-depth study of interfaces. In addition, sophisticated approaches for exploration of water splitting processes are outlined, especially for water oxidation as one of the limiting factors for efficient water splitting devices. In-depth study of water oxidation mechanisms and related reaction networks in combination with (dynamic) consideration of environmental effects has allowed unprecedented new insight and discovery of essential factors influencing water oxidation behaviour, thus paving the way for novel design approaches for more efficient catalysts.

Abstract

In this review, we summarize our work for the computational study and design of functional materials. Emphasis is laid on computational spectroscopy in the condensed phase as well as exploration of solar light-driven water splitting. In particular, dynamic ab initio methods have been in the focus of recent developments. This has enabled computationally efficient access to spectroscopic signatures, local properties, and innovative analysis of complex systems. Examples involve periodic subsystem density functional theory and density functional perturbation theory as well as (vibrational) spectroscopy such as Raman (optical activity) spectroscopy or sum frequency generation for in-depth study of interfaces. In addition, sophisticated approaches for exploration of water splitting processes are outlined, especially for water oxidation as one of the limiting factors for efficient water splitting devices. In-depth study of water oxidation mechanisms and related reaction networks in combination with (dynamic) consideration of environmental effects has allowed unprecedented new insight and discovery of essential factors influencing water oxidation behaviour, thus paving the way for novel design approaches for more efficient catalysts.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > General Computer Science
Physical Sciences > General Chemistry
Physical Sciences > General Materials Science
Physical Sciences > Mechanics of Materials
Physical Sciences > General Physics and Astronomy
Physical Sciences > Computational Mathematics
Uncontrolled Keywords:General Physics and Astronomy, General Materials Science, General Computer Science, Mechanics of Materials, General Chemistry, Computational Mathematics
Language:English
Date:1 April 2019
Deposited On:07 Feb 2020 13:56
Last Modified:23 Jul 2024 01:36
Publisher:Elsevier
ISSN:0927-0256
OA Status:Green
Publisher DOI:https://doi.org/10.1016/j.commatsci.2019.01.040
Project Information:
  • : FunderSNSF
  • : Grant IDPP00P2_170667
  • : Project TitleIn Silico Investigation and Design of Bio-inspired Catalysts for Water Splitting