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Autor:
Paweł Szabelski, Adam Kasperski
Publikováno v:
Topics in Catalysis. 54(19-20):1368-1377
This article describes the application of computer simulations to explore the self-assembly of model achiral molecules on a solid surface leading to the creation of chiral overlayers. To that purpose the lattice gas Monte Carlo method is used to trac
Autor:
Peter P. Edwards, Hamid Al-Megren, David A. King, Tara Shirvani, Sergio L. González-Cortés, Tiancun Xiao, Oliver R. Inderwildi
Publikováno v:
Topics in Catalysis. 58(10-11):682-695
Heterogeneous catalysts are not only a venerable part of our chemical and industrial heritage, but they also occupy a pivotal, central role in the advancement of modern chemistry, chemical processes and chemical technologies. The broad field of catal
Autor:
Sergey Pogodin, Piotr Błoński, Max García-Melchor, Núria López, Rodrigo García-Muelas, Neyvis Almora-Barrios, Giuliano Carchini, Guillem Revilla-López, Luca Bellarosa
Publikováno v:
Topics in Catalysis
Theoretical simulations in the field of heterogeneous catalysis started about two decades ago when the main goal was to understand the activation of small molecules on infinite surfaces. The improvements in the accuracy and the large availability of
Autor:
Sara Blomberg, Edvin Lundgren, Jianfeng Zhou, Johan Gustafson, Christian Brackmann, Johan Zetterberg
Publikováno v:
Topics in Catalysis. 59(5-7):478-486
The interaction between the gas-phase molecules and a catalyst surface is crucial for the surface structure and are therefore important to consider when the active phase of a catalyst is studied. In this study we have used two different techniques to
Autor:
Ulrich Müller, Bilge Yilmaz
Publikováno v:
Topics in Catalysis. 52(6-7):888-895
New materials are prerequisite for major breakthrough applications influencing our daily life, and therefore are pivotal for the chemical industry. Nanoporous materials constitute an important class of heterogeneous catalysts as they not only offer h