Monte-Carlo Methods for Simulating the Catalytic Oxidative Dehydrogenation of Propane over VMgO Catalyst

Monte-Carlo Methods for Simulating the Catalytic Oxidative Dehydrogenation of Propane over VMgO Catalyst Научная публикация

Конференция

3 International conference on unsteady-state processes in catalysis
30 июн. - 3 июл. 1998 , St. Petersburg

Журнал

Chemical Engineering Science
ISSN: 0009-2509

Вых. Данные

Год: 1999, Том: 54, Номер: 20, Страницы: 4295-4304 Страниц : 10 DOI: 10.1016/S0009-2509(99)00147-5

Авторы

Boudeville Yves ^1,2 , Kolb Max ^1,2 , Pantazidis Amalia ¹ , Marquez-Alvarez Carlos ¹ , Mirodatos Claude ¹ , Elokhin Vladimir ³

Организации

1	Institut de Recherches sur la Catalyse, CNRS, 2, Avenue Albert Einstein, F-69626 Villeurbanne Cédex, France
2	Ecole Normale Supérieure, ENS/Lyon. Laboratoire de Chimie Théorique, 46 Allée d'Italie, F69364 Lyon Cédex 07, France
3	Boreskov Institute of Catalysis, Pr. Ak. Lavrentyeva, 5 630090 Novosibirsk, Russia

The oxidative dehydrogenation of propane (ODHP) has been extensively studied by non-steady-state kinetic experiments and by various experimental characterization techniques under conditions as close as possible to reaction conditions. It can be described in terms of the Mars–Van Krevelen mechanism. This work reports on Monte-Carlo simulations of the ODHP over VMgO catalysts, aimed at relating the main experimental insights obtained previously on the catalytic reaction to a theoretical description of the working catalyst. The “theoretical field of catalysis” is explored by handling new Monte-Carlo models with a catalytic reaction graph, 2D pattern recognition of adsorbed molecules, 3D oxygen bulk diffusion and finally the description of the selective, non-selective routes of the ODHP process.

Boudeville Y. , Kolb M. , Pantazidis A. , Marquez-Alvarez C. , Mirodatos C. , Elokhin V.
Monte-Carlo Methods for Simulating the Catalytic Oxidative Dehydrogenation of Propane over VMgO Catalyst
Chemical Engineering Science. 1999. V.54. N20. P.4295-4304. DOI: 10.1016/S0009-2509(99)00147-5 WOS Scopus РИНЦ CAPlusCA OpenAlex Sciact

Опубликована online:	15 июл. 1999 г.
Опубликована в печати:	1 окт. 1999 г.

Web of science:	WOS:000081864700002
Scopus:	2-s2.0-0032586623
РИНЦ:	13311357
Chemical Abstracts:	1999:511959
Chemical Abstracts (print):	131:242891
OpenAlex:	W1990723811
Sciact:	9466

БД	Цитирований
Scopus	3
OpenAlex	3