Warianty tytułu
Konferencja
IV International Conference Catalysis and Adsorption in Fuel Processing and Environmental Protection, September 18-21, 2002, Kudowa Zdrój, Poland
Języki publikacji
Abstrakty
Advances in computational methods and computer hardware allow the application of molecular modeling and quantum mechanics simulations methods for the study of catalysis and fuel processing. Studies of atomistic models, including periodic boundary conditions, can be performed for the study of heterogeneous and homogeneous catalysis. Through these simulation methods, the energetics and mechanisms involved in chemical reactions can be elucidated. The effect of changes in surface structure on the reactivity can be directly seen, providing molecular level insight into reaction mechanisms. Examples of the use of two types of density functional theory methods for the study of catalytic reactions will be discussed.
Słowa kluczowe
Czasopismo
Rocznik
Tom
Strony
115-118
Opis fizyczny
Bibliogr. 9
Twórcy
autor
- Accelrys, 9685 Scranton Road, San Diego, CA 92121, USA
Bibliografia
Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.baztech-article-BPW6-0001-0081