Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling-Reference-Cited by-同舟云学术

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Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling

Published:2016-02-22 Issue:4 Volume:8 Page:331-337
ISSN:1755-4330
Container-title:Nature Chemistry
language:en
Short-container-title:Nature Chem

Author:

Sutton Jonathan E.,Guo Wei,Katsoulakis Markos A.,Vlachos Dionisios G.

Publisher

Springer Science and Business Media LLC

Subject

General Chemical Engineering,General Chemistry

Link

http://www.nature.com/articles/nchem.2454.pdf

Reference39 articles.

1. Bligaard, T. et al. Electronic-structure-based design of ordered alloys. MRS Bull. 31, 986–990 (2006).

2. Greeley, J., Jaramillo, T. F., Bonde, J., Chorkendorff, I. B. & Nørskov, J. K. Computational high-throughput screening of electrocatalytic materials for hydrogen evolution. Nature Mater. 5, 909–913 (2006).

3. Greeley, J. & Mavrikakis, M. Alloy catalysts designed from first principles. Nature Mater. 3, 810–815 (2004).

4. Greeley, J. & Norskov, J. Combinatorial density functional theory-based screening of surface alloys for the oxygen reduction reaction. J. Phys. Chem. C 113, 4932–4939 (2009).

5. Norskov, J., Bligaard, T., Rossmeisl, J. & Christensen, C. Towards the computational design of solid catalysts. Nature Chem. 1, 37–46 (2009).

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