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Ture R. Munter

Bio: Ture R. Munter is an academic researcher from Technical University of Denmark. The author has contributed to research in topics: Transition metal & Density functional theory. The author has an hindex of 5, co-authored 5 publications receiving 1149 citations.

Papers
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Journal ArticleDOI
TL;DR: The scaling model is developed into a general framework for estimating the reaction energies for hydrogenation and dehydrogenation reactions and it is found that the adsorption energy of any of the molecules considered scales approximately with the adhesion energy of the central, C, N, O, or S atom.
Abstract: Density functional theory calculations are presented for CHx, x=0,1,2,3, NHx, x=0,1,2, OHx, x=0,1, and SHx, x=0,1 adsorption on a range of close-packed and stepped transition-metal surfaces. We find that the adsorption energy of any of the molecules considered scales approximately with the adsorption energy of the central, C, N, O, or S atom, the scaling constant depending only on x. A model is proposed to understand this behavior. The scaling model is developed into a general framework for estimating the reaction energies for hydrogenation and dehydrogenation reactions.

1,232 citations

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TL;DR: In this paper, density functional theory was used to investigate the hydride formation in magnesium-3d transition metal (TM) alloys of potential interest as hydrogen storage media.

82 citations

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TL;DR: DFT calculations for N2 dissociation on stepped face-centred cubic (211) surface slabs suggest that the manifestation of BEP relations for surface reactions is a general electronic structure effect, and that geometric effects are responsible for the scatter which is normally observed around the BEP line.
Abstract: We present density functional theory (DFT) calculations for N2 dissociation on stepped face-centred cubic (211) surface slabs. By using the same crystal structure, the same adsorption site for atomic nitrogen, and the same transition-state bond length of N2 over a range of pure metal surfaces, a perfectly linear Bronsted–Evans–Polanyi (BEP) relation between the transition-state potential energy and the dissociative chemisorption energy is obtained. The perfect BEP relation, which extends over 12 eV in chemisorption energy, suggests that the manifestation of BEP relations for surface reactions is a general electronic structure effect, and that geometric effects are responsible for the scatter which is normally observed around the BEP line. The BEP relation is also shown to be valid for both surface and bulk alloys. The scatter is, however, larger than for the pure elements. This can be understood as a larger geometrical variance. To analyze the accuracy of the DFT calculations a detailed convergence study is performed for several adsorbates on stepped hexagonal close-packed and face-centred cubic Ru slabs.

72 citations

Journal ArticleDOI
TL;DR: This work utilizes a database of more than 81 000 electronic structure calculations for the determination of the Pareto-optimal set of binary alloy methanation catalysts with respect to catalytic activity and alloy stability.
Abstract: Materials design is most commonly carried out by experimental trial and error techniques. Current trends indicate that the increased complexity of newly developed materials, the exponential growth of the available computational power, and the constantly improving algorithms for solving the electronic structure problem, will continue to increase the relative importance of computational methods in the design of new materials. One possibility for utilizing electronic structure theory in the design of new materials is to create large databases of materials properties, and subsequently screen these for new potential candidates satisfying given design criteria. We utilize a database of more than 81 000 electronic structure calculations. This alloy database is combined with other published materials properties to form the foundation of a virtual materials design framework (VMDF). The VMDF offers a flexible collection of materials databases, filters, analysis tools and visualization methods, which are particularly useful in the design of new functional materials and surface structures. The applicability of the VMDF is illustrated by two examples. One is the determination of the Pareto-optimal set of binary alloy methanation catalysts with respect to catalytic activity and alloy stability; the other is the search for new alloy mercury absorbers.

11 citations


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TL;DR: The emphasis of this review is on the origin of the electrocatalytic activity of nanostructured catalysts toward a series of key clean energy conversion reactions by correlating the apparent electrode performance with their intrinsic electrochemical properties.
Abstract: A fundamental change has been achieved in understanding surface electrochemistry due to the profound knowledge of the nature of electrocatalytic processes accumulated over the past several decades and to the recent technological advances in spectroscopy and high resolution imaging. Nowadays one can preferably design electrocatalysts based on the deep theoretical knowledge of electronic structures, via computer-guided engineering of the surface and (electro)chemical properties of materials, followed by the synthesis of practical materials with high performance for specific reactions. This review provides insights into both theoretical and experimental electrochemistry toward a better understanding of a series of key clean energy conversion reactions including oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER). The emphasis of this review is on the origin of the electrocatalytic activity of nanostructured catalysts toward the aforementioned reactions by correlating the apparent electrode performance with their intrinsic electrochemical properties. Also, a rational design of electrocatalysts is proposed starting from the most fundamental aspects of the electronic structure engineering to a more practical level of nanotechnological fabrication.

3,918 citations

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TL;DR: The first steps towards using computational methods to design new catalysts are reviewed and how, in the future, such methods may be used to engineer the electronic structure of the active surface by changing its composition and structure are discussed.
Abstract: Over the past decade the theoretical description of surface reactions has undergone a radical development. Advances in density functional theory mean it is now possible to describe catalytic reactions at surfaces with the detail and accuracy required for computational results to compare favourably with experiments. Theoretical methods can be used to describe surface chemical reactions in detail and to understand variations in catalytic activity from one catalyst to another. Here, we review the first steps towards using computational methods to design new catalysts. Examples include screening for catalysts with increased activity and catalysts with improved selectivity. We discuss how, in the future, such methods may be used to engineer the electronic structure of the active surface by changing its composition and structure.

3,023 citations

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TL;DR: In this article, a large database of HO* and HOO* adsorption energies on oxide surfaces was used to analyze the reaction free energy diagrams of all the oxides in a general way.
Abstract: Trends in electrocatalytic activity of the oxygen evolution reaction (OER) are investigated on the basis of a large database of HO* and HOO* adsorption energies on oxide surfaces. The theoretical overpotential was calculated by applying standard density functional theory in combination with the computational standard hydrogen electrode (SHE) model. We showed that by the discovery of a universal scaling relation between the adsorption energies of HOO* vs HO*, it is possible to analyze the reaction free energy diagrams of all the oxides in a general way. This gave rise to an activity volcano that was the same for a wide variety of oxide catalyst materials and a universal descriptor for the oxygen evolution activity, which suggests a fundamental limitation on the maximum oxygen evolution activity of planar oxide catalysts.

2,923 citations

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TL;DR: A new set of ORR electrocatalysts consisting of Pd or Pt alloyed with early transition metals such as Sc or Y, identified using density functional theory calculations as being the most stable Pt- and Pd-based binary alloys with ORR activity likely to be better than Pt.
Abstract: The widespread use of low-temperature polymer electrolyte membrane fuel cells for mobile applications will require significant reductions in the amount of expensive Pt contained within their cathodes, which drive the oxygen reduction reaction (ORR). Although progress has been made in this respect, further reductions through the development of more active and stable electrocatalysts are still necessary. Here we describe a new set of ORR electrocatalysts consisting of Pd or Pt alloyed with early transition metals such as Sc or Y. They were identified using density functional theory calculations as being the most stable Pt- and Pd-based binary alloys with ORR activity likely to be better than Pt. Electrochemical measurements show that the activity of polycrystalline Pt(3)Sc and Pt(3)Y electrodes is enhanced relative to pure Pt by a factor of 1.5-1.8 and 6-10, respectively, in the range 0.9-0.87 V.

2,588 citations

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TL;DR: A current snapshot of high-throughput computational materials design is provided, and the challenges and opportunities that lie ahead are highlighted.
Abstract: High-throughput computational materials design is an emerging area of materials science. By combining advanced thermodynamic and electronic-structure methods with intelligent data mining and database construction, and exploiting the power of current supercomputer architectures, scientists generate, manage and analyse enormous data repositories for the discovery of novel materials. In this Review we provide a current snapshot of this rapidly evolving field, and highlight the challenges and opportunities that lie ahead.

1,568 citations