کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
56149 47074 2011 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A comparative density functional theory study of the direct synthesis of H2O2 on Pd, Pt and Au surfaces
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
پیش نمایش صفحه اول مقاله
A comparative density functional theory study of the direct synthesis of H2O2 on Pd, Pt and Au surfaces
چکیده انگلیسی

The direct synthesis of hydrogen peroxide (H2O2) from hydrogen (H2) and oxygen (O2) on Pd(1 1 1), Pt(1 1 1), PdH(2 1 1) and Au0.89Pd0.11(2 2 1) catalysts was investigated through the use of Density Functional Theory calculations. Three formation steps and their competing (decomposition) counterparts were examined on all model surfaces: O2 hydrogenation versus O2 dissociation, OOH hydrogenation versus OOH dissociation, and H2O2 desorption versus H2O2 dissociation. We have found that as we change the surface from Pd to Pt to Au, the step which governs the non-selective formation of water shifts from O2 dissociation to OOH dissociation to H2O2 decomposition.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Catalysis Today - Volume 160, Issue 1, 2 February 2011, Pages 242–248
نویسندگان
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