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Cover Feature: New Insights into the Catalytic Activity of Cobalt Orthophosphate Co 3 (PO 4 ) 2 from Charge Density Analysis (Chem. Eur. J. 69/2019)
Author(s) -
Keil Helena,
Hellström Matti,
Stückl Claudia,
HerbstIrmer Regine,
Behler Jörg,
Stalke Dietmar
Publication year - 2019
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201904453
Subject(s) - catalysis , lone pair , chemisorption , chemistry , cobalt , oxygen , density functional theory , computational chemistry , inorganic chemistry , molecule , organic chemistry
Solid‐state catalysis is the most important sustainable principle in chemical production. It lowers energy consumption, avoids waste and in many cases even volatile organic compounds as solvents. Experimental charge density determination in combination with computational methods pave the way to discriminate inactive against active solid‐state surfaces and assign catalytically active sites. This work investigated Co 3 (PO 4 ) 2 and identified the (011) face to be best suited for catalysis. Five‐fold coordinated Co ions in close proximity to advantageously oriented electron depletion sites suit the reactant's oxygen‐lone pairs most for chemisorption and heterogeneous C−H activation. More information can be found in the Full Paper by D. Stalke et al. on page 15786.