Banca de QUALIFICAÇÃO: TIAGO MENDES DE SOUZA
Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.STUDENT : TIAGO MENDES DE SOUZA
DATE: 26/02/2024
TIME: 14:00
LOCAL: Campus Gameleira
TITLE:
Assessment of the Physico-Chemical Properties of
Nickel and Palladium Nanoclusters and their
Potential as a Catalyst in the Production of
Green Hydrogen
KEY WORDS:
nickel, palladium, hydrogen, adsorption, catalysts.
PAGES: 78
BIG AREA: Ciências Exatas e da Terra
AREA: Química
SUBÁREA: Físico-Química
SPECIALTY: Química Teórica
SUMMARY:
Green hydrogen consists of an alternative to fossil fuels, however, its production from
water is expensive, employing noble metals as catalysts. Given the development of new
materials becomes urgent to enable the large-scale H2 production, we approached the
electronic and structural properties of Nin Pdm−n systems, with m = 13, 27 and 41. Both
nickel and palladium have recognized catalytic properties and mixing these two metals
can provide some interesting thermodynamic properties as well as reduce costs in the
hydrogen production process. We verified that the formation of alloys is energetically
favorable, we also notice that there is a variation in the particles properties increasing
their size, for example, the HOMO-LUMO gap tends to decrease with the increase
in the diameter of the structure. Furthermore, we see, in pure clusters with 27 and 4
atoms, that the smallest volume geometries tend to have the lowest energies. Finally, by
Spearman’s correlation analyses, we noticed that the structural properties are highly
correlated with the stability of the evaluated systems, in the same way as found by Da
Silva et al(2022)1.
After this initial work, we are going to evaluate the adsorption on the surface of these
materials and choose those that present the most interesting characteristics, to then
carry out the study of the water reaction.
COMMITTEE MEMBERS:
Presidente - JOAO PAULO CAMPOS TRIGUEIRO
Externa ao Programa - ALINE DE OLIVEIRA
Externo à Instituição - MATEUS XAVIER SILVA - UFMG