ynthesis modification of hydroxyapatite surface for ethanol conversion: The role of the acidic/basic sites rati

Author(s)

Brasil, Henrique ^[1] ; Bittencourt, Albert F. B. ^[1] ; Yokoo, Kathlen C. E. S. ^[1] ; Mendes, Paulo C. D. ^[2] ; Verga, Lucas G. ^[2] ; Andriani, Karla F. ^[2] ; Landers, Richard ^[3] ; Da Silva, Juarez L. F. ^[2] ; Valenca, Gustavo P. ^[1]

Affiliation

^[1] Univ Estadual Campinas, Sch Chem Engn, BR-13083852 Campinas, SP - Brazil

^[2] Univ Sao Paulo, Sao Carlos Inst Chem, POB 780, BR-13560970 Sao Carlos, SP - Brazil

^[3] Univ Estadual Campinas, Inst Phys Gleb Wataghin, BR-13083859 Campinas, SP - Brazil

• Document type: Journal article
• Source: JOURNAL OF CATALYSIS; v. 404, p. 802-813, DEC 2021.
• Web of Science Citations: 0

Abstract

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. (AU)

• FAPESP's process: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications
• Grantee: Juarez Lopes Ferreira da Silva
• Support Opportunities: Research Grants - Research Centers in Engineering Program
• FAPESP's process: 18/11152-0 - Catalyst design for direct conversion of methane to methanol: an ab initio Density Functional Theory investigation
• Grantee: Karla Furtado Andriani
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 19/05561-7 - A Multiscale Framework Applied to the Investigation of CO2 Reduction on Metallic Nanoparticles: The Role of Size and Adsorbate Coverage Effects
• Grantee: Lucas Garcia Verga
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 18/21401-7 - Multi-User Equipment approved in grant 2017/11631-2: cluster computational de alto desempenho - ENIAC
• Grantee: Juarez Lopes Ferreira da Silva
• Support Opportunities: Multi-user Equipment Program