کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5367240 1388363 2006 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts
چکیده انگلیسی

Recently, we have developed a new tight-binding quantum chemical molecular dynamics program “Colors” for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO2(111) support. Significant electron transfer from the Pt particle to the CeO2(111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO2 surface is a main reason for the strong interaction of the Pt particle and CeO2(111) support.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 252, Issue 7, 31 January 2006, Pages 2598-2602
نویسندگان
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