Recent highlights

	Observation of quantum interference in molecular charge transport Quantum interference (QI) effects in molecular junctions have been predicted theoretically, but direct experimental evidence have so far been lacking. In this paper a conducting atomic force microscope is used to measure the conductance of a monolayer film of molecules on a gold substrate. One of these molecules (AQ-MT) show clear evidence of destructive interference seen as a pronounced dip in the conductance.  QI effects could be technologically relevant within molecular electronics, switches, or within thermoelectric applications.
	Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces The cover picture shows an electrolysis cell for converting electricity into chemical energy in terms of hydrogen. The anode catalysis, where the oxygen evolution reaction takes place, is responsible for the main part of the total overpotential, limiting the efficiency of electrolysis. Based on density functional simulations a universal limitation for the oxygen evolution reaction is established, which is independent of the catalyst material. The resulting activity volcano is shown on the cover. In their VIP Full Paper on p. 1159 ff., Rossmeisl et al. report that the trends in the predicted electrocatalytic activity compare well with experiments from the literature. This comparison is also indicated on the cover.
	Nonlocal Screening of Plasmons in Graphene by Semiconducting and Metallic Substrates: First-Principles Calculations The role of substrates on the collective excitations of graphene were investigated. Our first-principle calculations show that the pi plasmons are strongly damped by a semiconducting SiC substrate while completely quenched by a metallic Al substrate, in particular in the long wavelength limit. The strong damping of the plasmons occurs despite the fact that the single particle band structure of graphene is completely unaffected by the substrates illustrating the non-local nature of the effect.
	Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method In this work we present the projector augmented-wave (PAW) method as implemented in the GPAW program package using a uniform real-space grid representation of the electronic wave functions.
	Predicting activity at rutile oxide(110) surfaces for chlorine production by electrolysis and the Deacon Process Chlorine is an essential product for the global chemical industry. Approximately 50% of the total turnover of the chemical industry depends on chlorine and caustic soda.[1] Chlorine is manufactured mainly by electrolysis of sodium chloride solution (brine) or by direct oxidation of hydrogen chloride with oxygen or air in the so-called Deacon process. For electrochemical production the most commonly used electro-catalyst is the so called Dimensionally Stable Anode (DSA) and its main constituents are RuO2 and IrO2.[2] The same RuO2 shows increased activity towards chlorine production in the Deacon process.
	RPBE-vdW description of benzene adsorption on Au(111) Density functional theory has become a popular methodology for the analysis of molecular adsorption on surfaces. Despite this popularity, there exist adsorption systems for which commonly used exchange-correlation functionals fail miserably. Particularly those systems where binding is due to van der Waals interactions. The adsorption of benzene on (111) surfaces of the rather noble Cu, Ag, and Au coinage metals are often mentioned such systems where standard density functionals predict a very weak adsorption or even a repulsion, whereas a significant adsorption is observed experimentally. We show that a considerable improvement in the description of the adsorption of benzene on Au(111) is obtained when using the so-called vdW-DF functional.
	Alloys of platinum and early transition metals as oxygen reduction electrocatalysts In the present study our aim was to first identify new catalysts for oxygen reduction through theory and to then test them experimentally.  Using density functional theory (DFT) calculations, we searched for new catalysts with the composition Pt3X or Pd3X (where X is the base metal) using the following criteria: (1) they should form Pt or Pd overlayers with ORR activity larger than that of Pt (2) they should be as stable as possible.
	Towards the computational design of solid catalysts We review the first steps towards using computational methods to design new catalysts. Examples include screening for catalysts with increased activity and 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.
	Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project In this work, which was carried out by more than 100 PhDs and post-docs during the 2008 CAMD Summer School in Electronic Structure Theory and Materials Design, we searched for ternary metal tetra-hydroborates that destabilize a binary alkali metal tetrahydroborate by exchanging half the alkali metal atoms with other metals.
	Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and nanotubes, 2D layers, and 3D surface and bulk phases using different approximations within density functional theory and GW calculations. In particular, we propose very small (R < 5 Ã…) but surprisingly stable nanotubes with promising properties. The nanotubes are initially formed from TiO2 layers with the PtO2 structure, with the smallest (2,2) nanotube relaxing to a rutile nanorod structure.
	Inelastic scattering in metal-H2-metal junctions   We present first-principles calculations of the dI/dV characteristics of an H2 molecule sandwiched between Au and Pt electrodes in the presence of electron-phonon interactions. The conductance is found to decrease by a few percentages at threshold voltages corresponding to the excitation energy of longitudinal vibrations of the H2 molecule. In the case of Pt electrodes, the transverse vibrations can mediate transport through otherwise nontransmitting Pt d channels leading to an increase in the differential conductance even though the hydrogen junction is characterized predominately by a single almost fully open transport channel. In the case of Au, the transverse modes do not affect the dI/dV because the Au d states are too far below the Fermi level. A simple explanation of the first-principles results is given using scattering theory. Finally, we compare and discuss our results in relation to experimental data.
	Influence of O2 and N2 on the Conductivity of Carbon Nanotube Networks We have performed experiments on single-wall carbon nanotube (SWNT) networks and compared with density functional theory (DFT) calculations to identify the microscopic origin of the observed sensitivity of the network conductivity to physisorbed O2 and N2.
	Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces Using density functional theory calculations, we study trends in the CO oxidation activity for different metals and surfaces. Specifically, we show how the activity of (111) close-packed surfaces, (211) stepped surfaces, (532) kinked surfaces, 55 atom cuboctahedral clusters, and 12 atom cluster models changes with the coordination number of atoms at the active sites. This effect is shown to be electronic in nature, as low coordinated metal atoms, which bind reactants most strongly, have the highest energy metal d states.
	Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends Across Binding Regimes In this work we use a microscopic model to explore how polarization effects renormalizes the energy spectrum of a molecule when adsorbed at a surface.
	Anomalous Conductance Oscillations and Half-Metallicity in Atomic Ag-O Chains Using spin density functional theory, we study the electronic and magnetic properties of atomically thin, suspended chains containing silver and oxygen atoms in an alternating sequence. Chains longer than 4 atoms develop a half-metallic ground state implying fully spin-polarized charge carriers. The conductances of the chains exhibit weak even-odd oscillations around an anomalously low value of 0.1G0 (G0=2e2/h) which coincide with the averaged experimental conductance in the long chain limit.
	Scaling relationships for oxides, sulfides, and nitrides   We introduce a method that may facilitate the description of the bonding of molecules to transition metal compounds such as oxides, sulfides, and nitrides. Knowing the adsorption energy for one transition-metal complex will make it possible to quite easily generate data for a number of other complexes, and in this way obtain reactivity trends.
	Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene The selective hydrogenation of acetylenic impurities in an ethylene stream is an important industrial process in the production of polyethylene. A Ag modified Pd catalyst is commonly used for this reaction. We identified a descriptor for the selectivity and activity of surfaces towards this specific reaction that allowed us to screen a large number of bimetallic alloys. One alloy was singled out and tested experimentally to verify the concept.
	Trends in the Catalytic CO Oxidation Activity of Nanoparticles Based on a set of density functional theory calculations of the full reaction pathway for CO oxidation over extended surfaces as well as over small nano-particles of a number of metals, we show that while Pt and Pd are the most active catalyst for extended surfaces at high temperatures, Au is the most active for very small particles at low temperature.
	Influence of functional groups on charge transport in molecular junctions The work investigates the possibility of using side-group functionalization to control the conductance of a metal-molecule-metal junction.
	Conserving GW scheme for nonequilibrium quantum transport in molecular junctions We present a novel scheme to include electronic correlation effects in nonequilibrium charge transport in molecular contacts by combining the many-body GW method with density functional theory and non-equilibrium Green's function theory.
	Impact of exchange-correlation effects on the IV characteristic of a molecular junctions The important role of exchange and correlation effects in finite-bias transport through molecular junctions is addressed using the nonequilibrium GW approximation.
	Structure sensitivity of the methanation reaction: H2-induced CO dissociation on nickel surfaces The catalytic methanation reaction, CO + 3H2 → CH4 + H2O, has attracted considerable interest since it was reported by Sabatier. .
	Using scaling relations to understand trends in the catalytic activity of transition metals Computational methods based on density functional theory (DFT) have attained a sufficient level of accuracy and efficiency that they can be used to describe surface chemical processes of interest in heterogeneous catalysis.
	Steady state oxygen reduction and cyclic voltammetry We have studied the oxygen reduction reaction. We compare the predictions of the Sabatier model with experiments on Pt and Pt3Ni 111 surfaces and find that most of the features seen in experiments can be explained in terms of the Sabatier analysis.
	Oxygen evolution in nature   We have developed a computational method to compare oxygen evolution reaction in nature to that found in man-made systems. To eventually design new catalyst inspired by nature’s unique manganese cluster one needs to be able to compare the enzyme with the inorganic catalyst.
	Nature Materials publication Researchers at CAMD and at CINF have employed computational combinatorial screening to investigate new materials for electrocatalytic hydrogen evolution. The screening was confirmed experimentally by synthesis and characterization of a promising candidate material, a BiPt surface alloy.
	Publication in Angewandte Chemie International Edition Researchers at CAMP have developed a first principles method to predict the activity of alloys for the Oxygen Reduction Reaction.The method accurately reproduces trends in experimental activities for a series of platinum-based alloys.