Experimental and theoretical studies of reaction pathways of direct propylene epoxidation on model catalyst surfaces

Ag supported on alumina for the epoxidation of 1-hexene with molecular oxygen: the effect of Ag+/Ag0

“…Based on the epoxidation of ethylene, propylene, and other linear terminal olefins, 18,40,45–48 a proposed reaction mechanism is shown in Scheme 1 based on the products detected. The reaction starts with the formation of two different intermediate alkenyl groups ( 2 and 3 ) when the CC of 1-hexene is activated.…”

Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis

“…Due to the inherently larger number of atoms in solid state structures (and imposed periodic boundary conditions), the calculation times are usually longer compared to molecular systems. If we again take the example of propylene epoxidation, for which is a potential catalyst [ 338 – 340 ], we can estimate the total computing time based on the time required for a single calculation of a (001) slab with an extension of , which can be taken as the minimal slab size for the exploration of such a reaction. This then leads to a total computing time of years on a single core.…”

Enhanced Selectivity of the Propylene Epoxidation Reaction on a Cu Monolayer Surface via Eley‐Rideal Mechanism

“…[2] Hitherto, enormous attempts have been made to scrutinize the catalytic performance of variety of catalysts for the propylene epoxidation using molecular O 2 . [2,6,[8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25] Djinović and co-workers have summarized the recent advances on the selective propylene oxidation using molecular O 2 over Ag-and Cu-based surfaces. [2] Silver-based surfaces serve as a potential catalyst for the selective epoxidation of ethylene.…”

“…[2,9,29] Diverse other surfaces were explored to probe their potential for selective propylene epoxidation. [14,20,[30][31][32][33][34][35][36][37] The Cu-based catalysts shows substantial selectivity as compared to other catalytic surfaces owing to the lower nucleophilicity of oxygen on it. [2,3,14,[38][39][40] Consequently, utmost attention have been devoted to improve the PO selectivity on Ag-or Cu-based surfaces via surface modification, or by varying the shape, size or facet.…”

“…[2,3,14,[38][39][40] Consequently, utmost attention have been devoted to improve the PO selectivity on Ag-or Cu-based surfaces via surface modification, or by varying the shape, size or facet. [2,[8][9][10][11][18][19][20][41][42][43] Despite of the extensive research, the allylic hydrogen stripping (AHS) still imposes a major challenging hurdle on the way of PO selectivity. [14,44] Therefore, the search of a promising catalyst which attenuates AHS and facilitates selective PO formation is ongoing and focussed area of research.…”