کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
55886 47064 2011 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Sulphur poisoning of Ni catalysts used in the SNG production from biomass: Computational studies
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
پیش نمایش صفحه اول مقاله
Sulphur poisoning of Ni catalysts used in the SNG production from biomass: Computational studies
چکیده انگلیسی

The purpose of this study was to investigate the sulphur deactivation mechanism during an industrial methanation process, but also after catalyst regeneration. In the present work we extended our computational investigations to study the adsorption of sulphur poisoning compounds on the Ni/Al2O3 catalyst. The focus was to study possible catalyst changes and thus the modified catalytical behaviour of the nickel particles, as well as to see differences in the poisoning behaviour, when sulphur adsorbs either on the Ni particle or on the support. This was done using Density Functional Theory calculations (StoBe) with cluster model and non-local functional (RPBE) approach. For modelling the catalyst, an Al15O40H35 cluster has been selected representing the γ-Al2O3(1 0 0) surface, and Ni metal particles of different sizes were cut from a Ni(1 0 0) surface and deposited on the Al15O40H35 cluster. Several poisoning agents have been found to be stable on both Ni clusters and alumina support such as COS, H2S, or hydrogen thiocarbonates.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Catalysis Today - Volume 176, Issue 1, 1 November 2011, Pages 429–432
نویسندگان
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