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Bjørk Hammer

Bio: Bjørk Hammer is an academic researcher from Aarhus University. The author has contributed to research in topic(s): Density functional theory & Scanning tunneling microscope. The author has an hindex of 76, co-authored 231 publication(s) receiving 37382 citation(s). Previous affiliations of Bjørk Hammer include Zhejiang University of Technology & Aalborg University.
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Journal ArticleDOI
15 Mar 1999-Physical Review B
Abstract: A simple formulation of a generalized gradient approximation for the exchange and correlation energy of electrons has been proposed by Perdew, Burke, and Ernzerhof (PBE) [Phys. Rev. Lett. 77, 3865 (1996)]. Subsequently Zhang and Yang [Phys. Rev. Lett. 80, 890 (1998)] have shown that a slight revision of the PBE functional systematically improves the atomization energies for a large database of small molecules. In the present work, we show that the Zhang and Yang functional (revPBE) also improves the chemisorption energetics of atoms and molecules on transition-metal surfaces. Our test systems comprise atomic and molecular adsorption of oxygen, CO, and NO on Ni(100), Ni(111), Rh(100), Pd(100), and Pd(111) surfaces. As the revPBE functional may locally violate the Lieb-Oxford criterion, we further develop an alternative revision of the PBE functional, RPBE, which gives the same improvement of the chemisorption energies as the revPBE functional at the same time as it fulfills the Lieb-Oxford criterion locally.

5,026 citations

Journal ArticleDOI
Bjørk Hammer1, Jens K. Nørskov1Institutions (1)
20 Jul 1995-Nature
Abstract: THE unique role that gold plays in society is to a large extent related to the fact that it is the most noble of all metals: it is the least reactive metal towards atoms or molecules at the interface with a gas or a liquid. The inertness of gold does not reflect a general inability to form chemical bonds, however—gold forms very stable alloys with many other metals. To understand the nobleness of gold, we have studied a simple surface reaction, the dissociation of H2 on the surface of gold and of three other metals (copper, nickel and platinum) that lie close to it in the periodic table. We present self-consistent density-functional calculations of the activation barriers and chemisorption energies which clearly illustrate that nobleness is related to two factors: the degree of filling of the antibonding states on adsorption, and the degree of orbital overlap with the adsorbate. These two factors, which determine both the strength of the adsorbate-metal interaction and the energy barrier for dissociation, operate together to the maxima] detriment of adsorbate binding and subsequent reactivity on gold.

2,175 citations

Book ChapterDOI
Abstract: The application of density functional theory to calculate adsorption properties, reaction pathways, and activation energies for surface chemical reactions is reviewed. Particular emphasis is placed on developing concepts that can be used to understand and predict variations in reactivity from one transition metal to the next or the effects of alloying, surface structure, and adsorbate-adsorbate interactions on the reactivity. Most examples discussed are concerned with the catalytic properties of transition metal surfaces, but it is shown that the calculational approach and the concepts developed to understand trends in reactivity for metals can also be used for sulfide and oxide catalysts.

1,808 citations

Journal ArticleDOI
Abstract: Self-consistent density functional calculations for the adsorption of O and CO, and the dissociation of CO on strained and unstrained Ru(0001) surfaces are used to show how strained metal surfaces have chemical properties that are significantly different from those of unstrained surfaces. Surface reactivity increases with lattice expansion, following a concurrent up-shift of the metal $d$ states. Consequences for the catalytic activity of thin metal overlayers are discussed.

1,692 citations

Journal ArticleDOI
Bjørk Hammer1, Jens K. Nørskov1Institutions (1)
10 Dec 1995-Surface Science
Abstract: Based on density functional theory calculations of H 2 dissociation on Al(111), Cu(111), Pt(111) and Cu 3 Pt(111) we present a consistent picture of some key physical properties determining the reactivity of metal and alloy surfaces. The four metal surfaces are chosen to represent metals with no t -bands, with filled d -bands and with d -states at the Fermi level. We show that electronic states in the entire valence band of the metal surface are responsible for the reactivity, which consequently cannot be understood solely in terms of the density of states at the Fermi nor in terms d -states above it. Rather we suggest that trends in reactivities can be understood in terms of the hybridization energy between the bonding and anti-bonding adsorbate states and the metal d -bands (when present), and we demonstrate that a simple frozen potential based estimate of the hybridization energy correlates well with the calculated variation of the barrier height for the different metal surfaces.

1,684 citations

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Steven J. Plimpton1Institutions (1)
01 May 1993-
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

24,496 citations

Journal ArticleDOI
TL;DR: This work reviews the historical development of Transition metal dichalcogenides, methods for preparing atomically thin layers, their electronic and optical properties, and prospects for future advances in electronics and optoelectronics.
Abstract: Single-layer metal dichalcogenides are two-dimensional semiconductors that present strong potential for electronic and sensing applications complementary to that of graphene.

11,301 citations

Journal ArticleDOI
Abstract: We present a method for calculating the stability of reaction intermediates of electrochemical processes on the basis of electronic structure calculations. We used that method in combination with detailed density functional calculations to develop a detailed description of the free-energy landscape of the electrochemical oxygen reduction reaction over Pt(111) as a function of applied bias. This allowed us to identify the origin of the overpotential found for this reaction. Adsorbed oxygen and hydroxyl are found to be very stable intermediates at potentials close to equilibrium, and the calculated rate constant for the activated proton/electron transfer to adsorbed oxygen or hydroxyl can account quantitatively for the observed kinetics. On the basis of a database of calculated oxygen and hydroxyl adsorption energies, the trends in the oxygen reduction rate for a large number of different transition and noble metals can be accounted for. Alternative reaction mechanisms involving proton/electron transfer to ...

5,473 citations

Journal ArticleDOI
Abstract: The field of photocatalysis can be traced back more than 80 years to early observations of the chalking of titania-based paints and to studies of the darkening of metal oxides in contact with organic compounds in sunlight. During the past 20 years, it has become an extremely well researched field due to practical interest in air and water remediation, self-cleaning surfaces, and self-sterilizing surfaces. During the same period, there has also been a strong effort to use photocatalysis for light-assisted production of hydrogen. The fundamental aspects of photocatalysis on the most studied photocatalyst, titania, are still being actively researched and have recently become quite well understood. The mechanisms by which certain types of organic compounds are decomposed completely to carbon dioxide and water, for example, have been delineated. However, certain aspects, such as the photo-induced wetting phenomenon, remain controversial, with some groups maintaining that the effect is a simple one in which organic contaminants are decomposed, while other groups maintain that there are additional effects in which the intrinsic surface properties are modified by light. During the past several years, powerful tools such as surface spectroscopic techniques and scanning probe techniques performed on single crystals in ultra-high vacuum, and ultrafast pulsed laser spectroscopic techniques have been brought to bear on these problems, and new insights have become possible. Quantum chemical calculations have also provided new insights. New materials have recently been developed based on titania, and the sensitivity to visible light has improved. The new information available is staggering, but we hope to offer an overview of some of the recent highlights, as well as to review some of the origins and indicate some possible new directions.

5,242 citations

Journal ArticleDOI
Masatake Haruta1Institutions (1)
25 Apr 1997-Catalysis Today
Abstract: The adsorption properties and reactivities of gold are summarized in terms of their size dependency from bulk to fine particles, clusters and atoms. The catalytic performances of gold markedly depend on dispersion, supports, and preparation methods. When gold is deposited on select metal oxides as hemispherical ultra-fine particles with diameters smaller than 5 run, it exhibits surprisingly high activities and/or selectivities in the combustion of CO and saturated hydrocarbons, the oxidation-decomposition of amines and organic halogenated compounds, the partial oxidation of hydrocarbons, the hydrogenation of carbon oxides, unsaturated carbonyl compounds, alkynes and alkadienes, and the reduction of nitrogen oxides. The unique catalytic nature of supported gold can be explained by assuming that the gold-metal oxide perimeter interface acts as a site for activating at least one of the reactants, for example, oxygen. Some examples and future prospects in applications are also briefly described.

3,743 citations

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Author's H-index: 76

No. of papers from the Author in previous years