Theoretical insights into ω-alkynylfuran cycloisomerisation catalyzed by Au/CeO₂(111): the role of the CeO₂(111) support

Abstract

ω-Alkynylfuran cycloisomerisation on CeO2(111)-supported Au clusters with different sizes was explored to unveil the role of the CeO2(111) support, including charge transfer effects and interactions.

The influence of support materials on the structural and electronic properties of gold nanoparticles – a DFT study

“…37 Nevertheless, the quest for understanding the structure activity relationship of supported gold catalysts is still ongoing. The adsorption of gold atoms and clusters on magnesia, [38][39][40][41][42] ceria, [43][44][45][46][47][48][49][50][51][52][53][54][55][56][57][58][59][60][61] and graphene/graphite [62][63][64][65][66][67][68][69][70][71][72][73][74][75] has been at the centre of previous computational studies. However, their scope was mostly limited to single adatoms or specific cluster sizes and only one support material.…”

Effects of Oxygen Vacancy and Pt Doping on the Catalytic Performance of CeO2 in Propane Dehydrogenation: A First‐Principles Study

“…Among all of the low‐index surfaces of CeO 2 , CeO 2 (111) is regarded as the thermodynamically most stable one and commonly exposed surface of CeO 2 . [ 26 ] Our slab model of the CeO 2 (111) surface is represented as a p (2 × 2) supercell, a = 11.658 Å, b = 11.658 Å, and c = 19.932 Å, and the vacuum gap between two adjacent slabs was set to 12 Å (see Figure 1 for the top and side views of a unit layer). A (2 × 2) cell goes perfectly well with PDH reaction, as reported in previous works, and is appropriate for our surface model as well.…”

“…A detailed examination of the kinetics and energy barriers for the PDH reaction is direly needed to investigate the adsorption phenomena of these species on the CeO 2 (111) surfaces, as the adsorption of propane and propylene on the catalyst surface has been previously found to play a vital role in determining the kinetics of the overall reaction. [ 25‐26 ] The 1 st dehydrogenation step, that involves the dehydrogenation of propane, is generally considered to be the rate‐limiting step which controls the overall rate of the reaction, while the desorption and dehydrogenation energy barriers of the propylene are associated with propylene selectivity.…”