کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
55751 47063 2011 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
پیش نمایش صفحه اول مقاله
A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy
چکیده انگلیسی

First principle calculations for a hexagonal (graphene-like) boron nitride (g-BN) monolayer sheet in the presence of a boron-atom vacancy show promising properties for capture and activation of carbon dioxide. CO2 is found to decompose to produce an oxygen molecule via an intermediate chemisorption state on the defect g-BN sheet. The three stationary states and two transition states in the reaction pathway are confirmed by minimum energy pathway search and frequency analysis. The values computed for the two energy barriers involved in this catalytic reaction after enthalpy correction indicate that the catalytic reaction should proceed readily at room temperature.

Figure optionsDownload high-quality image (155 K)Download as PowerPoint slideHighlights
► CO2 capture on a fully new material via DFT.
► CO2 activation near room temperature
► Catalytic feature of graphene-like boron nitride with boron vacancy.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Catalysis Today - Volume 175, Issue 1, 25 October 2011, Pages 271–275
نویسندگان
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