کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1866931 1530588 2014 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Adsorption and oxidation of sulfur dioxide on the yttria-stabilized zirconia surface: ab initio atomistic thermodynamics study
ترجمه فارسی عنوان
جذب و اکسیداسیون دی اکسید گوگرد روی سطوح زیرکونیوم تثبیت شده یتریا: مطالعه اولیه ترمودینامیک اتومیستی
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک و نجوم (عمومی)
چکیده انگلیسی


• SO2 is adsorbed either as a molecule or forms SO2−3 species on YSZ surface.
• There exist other sulfate (SO2−4) species on the very active YSZ+O surface.
• All the formed SOx (with x=2–4x=2–4) species are of a poisoning nature for the surfaces.
• The formation and transformation of oxidized species depends on ambient conditions.
• The YSZ+O surface is more susceptible to sulfur-poison than the YSZ surface.

The interaction of SO2 with the yttria-stabilized zirconia (YSZ) (111) and oxygen-enriched YSZ (111) (YSZ+O) surface is investigated using the first-principles method based density functional theory (DFT). It is found that SO2 is adsorbed either as a molecule or forms SO2−3 species with new SO bonds to a surface oxygen on the YSZ (111) surface. In addition, there exist other species, e.g., SO3 and SO2−4 on the very active YSZ+O (111) surface. Using the ab initio atomistic thermodynamics method, we present a detailed analysis on the stability of the SO2YSZ/YSZ+O system as a function of the ambient conditions.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 378, Issues 7–8, 31 January 2014, Pages 659–666
نویسندگان
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