Search Results - "Silva, Bruna Nádia N."

The role of hydration water in inorganic M+n -magadiites (M+n = K+, Ca+2, Mg+2): Advances in structural and electronic analysis by DFT calculations by Silva, Bruna Nádia N., Pastore, Heloise O., Leitão, Alexandre A.

“…This work reports a detailed study of the K-, Mg-, and Ca-magadiites simulated from the structure of Na-magadiite. Several molecular geometries were tested in…”
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Theoretical evaluation of M/H-magadiite and Al modified M/H-[Al]-magadiites single-atom catalysts (M = Ag, Au, Pd, and Pt) by Tôrres, Monize F., Santos, Márcio F., Silva, Bruna Nádia N., Saqlain, Muhammad Adnan, Antunes, Florence P.N., Pastore, Heloise O., Leitão, Alexandre A.

“…•The M/H-magadiite and M/H-[Al]-magadiites catalysts (M = Ag, Au, Pt, Pd) were simulated by DFT calculations.•The Au/H-magadiite and Ag/H-magadiite models were…”
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The behavior of aluminum sites in H-[Al]-RUB-18 catalysts: A theoretical-experimental investigation by Báfero, Gabriel B., Silva, Bruna Nádia N., Leitão, Alexandre A., Pastore, Heloise O.

“…•H-[Al]-RUB-18 catalysts had better results in the ethanol dehydration reaction.•The models showed tetrahedral sites (framework-Al) and octahedral sites…”
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DFT simulations of dissociative chemisorption of sulfur-, nitrogen- and oxygen-containing molecules on mixed oxides with Mg, Al and Zn by Fonseca, Carla G., Silva, Bruna Nádia N., Haddad, Juliana F.S., Lima, Larissa L., Moraes, Pedro Ivo R., Vaiss, Viviane S., Antunes, Florence P.N., Souza, Wladmir F., Chiaro, Sandra S.X., Leitão, Alexandre A.

“…In order to discuss the impact of the metal dopants insertion on the reactivity and catalytic activity of the MgO(001) surface in some important reaction…”
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