K. Theoretical Surface Science and Catalysis--Calculations and Concepts. In Advances in Catalysis, Academic Press: 2000; Vol. Volume 45, pp 71-129.B. Hammer, J.K. Norskov, Theoretical surface science and catalysis--calculations and concepts, in: C. Bruce, H.K. Gates (Eds.), Advances in...
K., Theoretical surface science and catalysis - Calculations and concepts. In Advances in Catalysis, Vol 45; Academic Press Inc: San Diego, CA, 2000; ... Hammer,B. 被引量: 0发表: 2000年 theoretical surface science and catalysis-calculations and concepts K., Theoretical surface science and ...
[Studies in Surface Science and Catalysis] Progress in Zeolite and Microporous Materials, Preceedings of the 11th International Zeolite Conference Volume 1... Cheetham,K Anthony 被引量: 0发表: 1997年 Comparison of Three Methods to Obtain the Apparent Dielectric Constant from Time Domain ...
calculations; catalysis; Lithium-sulfur batteries; polysulfides; conversion kinetics Graphical Abstract1. Introduction Energy is of increasingly important concern for global sustainable development since non-renewable fossil fuels are being rapidly depleted. Developing clean and renewable energies, such as wind...
Computational and Theoretical Chemistrypublishes high quality, original reports of significance incomputationaland theoreticalchemistryincluding those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving … ...
Taking palladium acetate and simple phosphine as the models, we estimated the energetics for the addition of phosphines, release of acetates, and associative exchange or ligands which convert the unreactive PdOAc 2 to reactive species that takes part in the catalysis. Two consecutive addition of ...
Polish Academy of Sciences, Institute of Catalysis and Surface Chemistry, Niezapominajek 8, Kraków 30-239, Poland Abstract Molybdenum oxide-based catalysts are active and selective in many catalytic reactions. The catalytic properties of such catalysts strongly depend on acid-base properties of cataly...
Self-consistent Hartee-Fock-LCAO calculations on a linear NiN2 cluster are used to explain the two-peak structure observed in core level photoemission from N2 adsorbed on the Ni (100) surface. The two observed peaks are due to different N2 core hole final states, a screened and an unscreen...
A Theoretical Study of Carbon Chemisorption on Ni(111) and Co(0001) Surfaces Methylidyne is a key intermediate in hydrocarbon growth reactions over transition metal surfaces. However, experimental data characterizing its interaction... D.J. Klinke II,DJ Dooling,LJ Broadbelt - 《Surface Science》...
The frontier molecular orbitals analysis indicated a value for the energy gap to be 3.11 eV, which make this title compound a good candidate for possible applications in the fields of catalysis, intelligent therapeutic vectors, batteries, photovoltaic cells, radiation sensors, detector and for ...