Search

Your search keyword '"Kitchin, J.R."' showing total 7 results
Start Over Author "Kitchin, J.R."
7 results on '"Kitchin, J.R."'

2. The atomic simulation environment - a Python library for working with atoms

Author

Hjorth Larsen, A., JØrgen Mortensen, J., Blomqvist, J., Castelli, I.E., Christensen, R., Dulak, M., Friis, J., Groves, M.N., Hammer, B., Hargus, C., Hermes, E.D., Jennings, P.C., Bjerre Jensen, P., Kermode, J., Kitchin, J.R., Leonhard Kolsbjerg, E., Kubal, J., Kaasbjerg, K., Lysgaard, S., Bergmann Maronsson, J., Maxson, T., Olsen, T., Pastewka, L., Peterson, A., Rostgaard, C., and Publica

Abstract

The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple 'for-loop' construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.

Published
2017

4. Trends in the exchange current for hydrogen evolution

Author

Nørskov, Jens Kehlet, Bligaard, Thomas, Logadottir, Ashildur, Kitchin, J.R., Chen, J.G., Pandelov, S., Stimming, U., Nørskov, Jens Kehlet, Bligaard, Thomas, Logadottir, Ashildur, Kitchin, J.R., Chen, J.G., Pandelov, S., and Stimming, U.

Abstract

A density functional theory database of hydrogen chemisorption energies on close packed surfaces of a number of transition and noble metals is presented. The bond energies are used to understand the trends in the exchange current for hydrogen evolution. A volcano curve is obtained when measured exchange currents are plotted as a function of the calculated hydrogen adsorption energies and a simple kinetic model is developed to understand the origin of the volcano. The volcano curve is also consistent with Pt being the most efficient electrocatalyst for hydrogen evolution. (c) 2005 The Electrochemical Society. [DOI: 10.1149/1.1856988] All rights reserved.

Published
2005

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

Author

Kitchin, J.R., Nørskov, Jens Kehlet, Barteau, M.A., Chen, J.G., Kitchin, J.R., Nørskov, Jens Kehlet, Barteau, M.A., and Chen, J.G.

Abstract

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 are shown to change the width of the surface d band, which subsequently moves up or down in energy to maintain a constant band filling. Chemical properties such as the dissociative adsorption energy of hydrogen are controlled by changes induced in the average energy of the d band by modification of the d-band width.

Published
2004

6. Origin of the overpotential for oxygen reduction at a fuel cell cathode

Author

Nørskov, Jens Kehlet, Rossmeisl, Jan, Logadottir, Ashildur, Lindqvist, Lars, Kitchin, J.R., Pedersen, Thomas Bligaard, Jonsson, Hannes, Nørskov, Jens Kehlet, Rossmeisl, Jan, Logadottir, Ashildur, Lindqvist, Lars, Kitchin, J.R., Pedersen, Thomas Bligaard, and Jonsson, Hannes

Published
2004

Catalog

Books, media, physical & digital resources
See catalog results