Morphological transformations mapping of CaXO4 (X = Mo or W) and their surface stability

Author(s)

Laranjeira, Jose A. S. ; Fabris, Guilherme S. L. ; Albuquerque, Anderson R. ; Ferrer, Mateus M. ; Sambrano, Julio R.

• Document type: Journal article
• Source: MATERIALS TODAY COMMUNICATIONS; v. 33, p. 10-pg., 2022-08-11.

Abstract

The knowledge about the mechanisms of the morphological control of nanoparticles (NPs) is directly correlated with the atomic configurations of their exposed surfaces, which can facilitate materials functionalization ac-cording to the surface-dependent properties. In this context, this study focused on modeling via the density functional theory (DFT) the (001), (100), (101), (103), (110), (111), and (112) surfaces of the CaXO4 (X = Mo or W) (scheelite phase) to offer a comprehensive study of their structural and electronic properties. Additionally, a systematic mapping of the NPs morphology was elaborated as a function of the modulation of the surface en-ergies. For the surfaces of both systems, a stability order of (001) > (112) > (111) > (101) > (110) > (103) > (100) was observed. Differences were observed in both systems concerning the outermost polyhedral distortion and their atomic charges. The band alignment analysis revealed the potential use of both materials in photo -catalytic environmental remediation. The methodology and results presented herein can be useful for targeting the synthesis and functionalization of CaXO4 and related materials. (AU)

• FAPESP's process: 19/08928-9 - Modeling and simulations of porous inorganic nanotubes functionalization
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 20/01144-0 - Electronic, structural properties of ABO4 compounds (A = Ba, Ca, Cd, Sr and Pb and M = Mo and W) and modeling of morphological transformations of their nanoparticles
• Grantee: José Artigas dos Santos Laranjeira
• Support Opportunities: Scholarships in Brazil - Master
• FAPESP's process: 22/03959-6 - Two-dimensional structures for energy storage and gas sensors: theory aimed at experimentalists and for scientific dissemination
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants