Computing the Fukui Function in Solid-State Chemistry: Application to Alkaline Earth Oxides Bulk and Surfaces
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Density Functional Theory Study of Surface and Bulk Nitrates of .-Al2O3 Supported Alkaline Earth Oxides
Introduction Alkaline earth oxides (AEOs) such as BaO have received considerable attention for their application in the lean-burn engine NOx storage/reduction (NSR) technology [1]. Previous experimental investigations have indicated that barium nitrate is the most stable form of the stored NOx in Ba-containing NSR catalysts. Two distinctive types of barium nitrates, Ba(NO3)2, i.e. “surface” and...
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Selected mixtures in 2 l binary and 9 ternary rare-earth oxide syste ms were studied by X-ray diffraction after heat treatment aL 1,650° C and above. Two graphs were drawn to show specific r egions of stability for t he various strucLure types. Each givcs t he a verage ionic rad ius of constiLuent cations versus the mole percent of the smaller cation. One diagram is es~e ntiall :-' divided inLo...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2020
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.0c00950