Synthesis modification of hydroxyapatite surface for ethanol conversion: The role of the acidic/basic sites ratio

Several studies have investigated the acidic/basic sites of the hydroxyapatite (HAP) surface. However, their specific role in the catalytic properties of HAP is still discussed. Here, we investigated different preparation methods (ultrasound, microwave, and autoclave) of HAP and how they affect the catalytic activity for ethanol conversion. The synthesis methods changed the number and distribution of acidic/ba-sic sites, affecting the product selectivity. The best performance toward condensation products was observed for the microwave-treated catalyst. We also report a density functional theory (DFT) investiga-tion on the reaction pathways of twelve steps of ethanol conversion on the HAP(0001) surface. Our DFT results suggest that the availability of basic sites can facilitate acetaldehyde formation. Furthermore, our theoretical insights indicate that the balance of acidic/basic sites contributes to the C-C bond formation, which is consistent with our experimental observations. (c) 2021 Elsevier Inc. All rights reserved.

Automated summary

This study investigated the effects of different preparation methods of HAP on catalytic activity, with microwave-treated catalyst showing the best performance. DFT results suggested that basic sites facilitate acetaldehyde formation, while the balance of acidic/basic sites contributes to C-C bond formation, consistent with experimental observations.