| Full text | |
| Author(s): |
Zibordi-Besse, Larissa
[1]
;
Verga, Lucas G.
[1]
;
Ocampo-Restrepo, Vivianne K.
[1]
;
Da Silva, Juarez L. F.
[1]
Total Authors: 4
|
| Affiliation: | [1] Univ Sao Paulo, Sao Carlos Inst Chem, POB 780, Sao Carlos 13560970, SP - Brazil
Total Affiliations: 1
|
| Document type: | Journal article |
| Source: | Physical Chemistry Chemical Physics; v. 22, n. 15, p. 8067-8076, APR 21 2020. |
| Web of Science Citations: | 0 |
| Abstract | |
Understanding the formation of nano-interfaces between metallic clusters and nanoscale metal-oxides is an important step towards using such systems for catalytic applications. Thus, in this work, we employ density functional theory calculations to study the TMn-(ZrO2)(13) interactions, for TM = Fe, Co, Ni, or Cu, and n = 1, 4, and 8. We found a general trend for adsorption and interaction energies (ad/int) for all cluster sizes, with . In terms of size effects, both adsorption and interaction (frozen adsorbed structures) energies become stronger with increasing cluster sizes due to the increase in the number of TM atoms in direct contact with the (ZrO2)(13) nanocluster. The structural and electronic properties change for each TMn/(ZrO2)(13) system, indicating that these properties could be tuned through variables like the TM species, cluster size and morphology (isomers with different structures). The results also indicate that, from the studied TMs, Ni (Cu) should form the smallest (largest) clusters when supported on the (ZrO2)(13) nanoclusters. These and other results discussed here help understand the formation of the nano-interface in the TM-ZrO2 systems, which can be useful in the development of new catalysts. (AU) | |
| 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: | 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: | 18/21401-7 - 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 |