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Showing 1 to 12 of 199 entries
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A highly active and stable IrOx/SrIrO3 catalyst for the oxygen evolution reaction.

Science (New York, N.Y.)

Seitz LC, Dickens CF, Nishio K, Hikita Y, Montoya J, Doyle A, Kirk C, Vojvodic A, Hwang HY, Norskov JK, Jaramillo TF.
PMID: 27701108
Science. 2016 Sep 02;353(6303):1011-1014. doi: 10.1126/science.aaf5050.

Oxygen electrochemistry plays a key role in renewable energy technologies such as fuel cells and electrolyzers, but the slow kinetics of the oxygen evolution reaction (OER) limit the performance and commercialization of such devices. Here we report an iridium...

Surface Tension Effects on the Reactivity of Metal Nanoparticles.

The journal of physical chemistry letters

Li L, Abild-Pedersen F, Greeley J, Nørskov JK.
PMID: 26722873
J Phys Chem Lett. 2015 Oct 01;6(19):3797-801. doi: 10.1021/acs.jpclett.5b01746. Epub 2015 Sep 10.

We present calculated adsorption energies of oxygen on gold and platinum clusters with up to 923 atoms (3 nm diameter) using density functional theory. We find that surface tension of the clusters induces a compression, which weakens the bonding...

Al-Air Batteries: Fundamental Thermodynamic Limitations from First-Principles Theory.

The journal of physical chemistry letters

Chen LD, Nørskov JK, Luntz AC.
PMID: 26263108
J Phys Chem Lett. 2015 Jan 02;6(1):175-9. doi: 10.1021/jz502422v. Epub 2014 Dec 22.

The Al-air battery possesses high theoretical specific energy (4140 W h/kg) and is therefore an attractive candidate for vehicle propulsion. However, the experimentally observed open-circuit potential is much lower than what bulk thermodynamics predicts, and this potential loss is...

Modeling CO2 reduction on Pt(111).

Physical chemistry chemical physics : PCCP

Shi C, O'Grady CP, Peterson AA, Hansen HA, Nørskov JK.
PMID: 23552398
Phys Chem Chem Phys. 2013 May 21;15(19):7114-22. doi: 10.1039/c3cp50645b.

Density functional theory was used to model the electrochemical reduction of CO2 on Pt(111) with an explicit solvation layer and the presence of extra hydrogen atoms to represent a negatively charged electrode. We focused on the electronic energy barriers...

A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction.

Physical chemistry chemical physics : PCCP

Koitz R, Nørskov JK, Studt F.
PMID: 25904075
Phys Chem Chem Phys. 2015 May 21;17(19):12722-7. doi: 10.1039/c5cp01384d.

Surfaces that efficiently catalyse the oxygen reduction reaction (ORR) are highly desirable for applications in energy utilization. Here, we computationally investigate the ORR on hexagonal boron nitride (h-BN) supported on Ni, Cu, and Co. We find a significant influence...

Diffusion of N adatoms on the Fe(100) surface.

Physical review letters

Pedersen MO, Osterlund L, Mortensen JJ, Mavrikakis M, Hansen LB, Stensgaard I, Laegsgaard E, Norskov JK, Besenbacher F.
PMID: 10990826
Phys Rev Lett. 2000 May 22;84(21):4898-901. doi: 10.1103/PhysRevLett.84.4898.

The diffusion of individual N adatoms on Fe(100) has been studied using scanning tunneling microscopy and ab initio density functional theory (DFT) calculations. The measured diffusion barrier for isolated N adatoms is E(d) = (0.92+/-0.04) eV, with a prefactor...

Electronic structure and catalysis on metal surfaces.

Annual review of physical chemistry

Greeley J, Nørskov JK, Mavrikakis M.
PMID: 11972011
Annu Rev Phys Chem. 2002;53:319-48. doi: 10.1146/annurev.physchem.53.100301.131630. Epub 2001 Oct 04.

The powerful computational resources available to scientists today, together with recent improvements in electronic structure calculation algorithms, are providing important new tools for researchers in the fields of surface science and catalysis. In this review, we discuss first principles...

Oxygen vacancies as active sites for water dissociation on rutile TiO(2)(110).

Physical review letters

Schaub R, Thostrup P, Lopez N, Laegsgaard E, Stensgaard I, Nørskov JK, Besenbacher F.
PMID: 11800845
Phys Rev Lett. 2001 Dec 24;87(26):266104. doi: 10.1103/PhysRevLett.87.266104. Epub 2001 Dec 06.

Through an interplay between scanning tunneling microscopy experiments and density functional theory calculations, we determine unambiguously the active surface site responsible for the dissociation of water molecules adsorbed on rutile TiO(2)(110). Oxygen vacancies in the surface layer are shown...

ON BACTERIAL VARIATION.

Journal of bacteriology

Orskov J, Larsen A.
PMID: 16559150
J Bacteriol. 1925 Sep;10(5):473-9. doi: 10.1128/jb.10.5.473-479.1925.

No abstract available.

Hydrogen evolution over bimetallic systems: understanding the trends.

Chemphyschem : a European journal of chemical physics and physical chemistry

Greeley J, Nørskov JK, Kibler LA, El-Aziz AM, Kolb DM.
PMID: 16557633
Chemphyschem. 2006 May 12;7(5):1032-5. doi: 10.1002/cphc.200500663.

No abstract available.

Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces.

Physical review letters

Kitchin JR, Nørskov JK, Barteau MA, Chen JG.
PMID: 15524919
Phys Rev Lett. 2004 Oct 08;93(15):156801. doi: 10.1103/PhysRevLett.93.156801. Epub 2004 Oct 04.

Periodic density functional calculations are used to illustrate how the combination of strain and ligand effects modify the electronic and surface chemical properties of Ni, Pd, and Pt monolayers supported on other transition metals. Strain and the ligand effects...

CO oxidation on rutile-supported au nanoparticles.

Angewandte Chemie (International ed. in English)

Remediakis IN, Lopez N, Nørskov JK.
PMID: 15712248
Angew Chem Int Ed Engl. 2005 Mar 11;44(12):1824-6. doi: 10.1002/anie.200461699.

No abstract available.

Showing 1 to 12 of 199 entries