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Nanoalloys of Ag-Bi, Ag-In, and Bi-In and their photocatalytic properties

Grant number: 18/22770-6
Support type:Research Grants - Visiting Researcher Grant - International
Duration: September 01, 2019 - August 31, 2020
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Miguel Angel San Miguel Barrera
Grantee:Miguel Angel San Miguel Barrera
Visiting researcher: Rafael Rufino Añez Avila
Visiting researcher institution: Instituto Venezolano de Investigaciones Científicas (IVIC), Venezuela
Home Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated research grant:16/23891-6 - Computer modeling of condensed matter, AP.TEM


Bimetallic nanoalloys have long been the subject of continuous studies since they combine specific characteristics of the matter at the nanoscale with interesting properties of alloys. This can induce remarkable physical and chemical properties of such nanoalloys thereby leading to their new applications. The relative composition of the nanoalloys and the way the atoms are distributed in them should be considered as important parameters allowing the tailoring of novel properties of such systems along with the size and shape effects. Due to the increasing role of less coordinated atoms with decreasing nanoalloys size, and according to the specific properties of each component, the equilibrium structures adopted by bimetallic nanoalloys can be quite diversified. Furthermore, the configuration adopted by a given nanoalloy also depends on both the size and composition. In this context, bimetallic nanoalloys produced by mixing a transition metal, such as Ag, Au, Cu, Pt, Pd, and a metal from group III, e.g. In, or from group V, e.g., Bi, are of particular interest since their association and interactions result in novel and attractive catalytic and optical properties. It should be emphasized that Ag and Bi are very immiscible metals, so it is not a trivial task to construct Ag-Bi nanoalloy. Furthermore, the Bi-In nanoalloys are of considerable interest as well. So far, detailed and exhaustive computational studies of the Ag-Bi, Ag-In and Bi-In nanoalloys and their properties are generally lacking. Thus, the thorough and comprehensive computational investigations of the bimetallic Ag-Bi, Ag-In and Bi-In nanoalloys are of extreme importance and interest. In this project we plan to focus on the following aspects: (a) computational studies of structural and electronic properties of pure Ag, In, and Bi NPs followed by the investigations of mixed Ag-Bi, Ag-In and Bi-In nanoalloys; (b) computational studies of aspects of growth of mixed Ag-Bi, Ag-In and Bi-In nanoalloys and studies of effects of their composition on their growth, structural and electronic features. We will be interested in finding the geometrical structures and the compositions (Ag:In, Ag:Bi, and Bi:In ratios) which would give the most stable and most reactive nanoalloys. (c) Computational investigations of photocatalytic properties of mixed Ag-Bi, Ag-In and Bi-In nanoalloys and of effects of their composition (dopant, Bi or In, concentration) and their structures on their photocatalytic activity. (AU)