Instability of the rhodium magnetic moment as origin of the metamagnetic phase transition in alpha-FeRh

Based on ab initio total energy calculations we show that two magnetic states of rhodium atoms together with competing ferromagnetic and antiferromagnetic exchange interactions are responsible for a temperature induced metamagnetic phase transition, which experimentally is observed for stoichiometric alpha-FeRh. A first-principle spin-based model allows to reproduce this first-order metamagnetic transition by means of Monte Carlo simulations. Further inclusion of spacial variation of exchange parameters leads to a realistic description of the experimental magneto-volume effects in alpha-FeRh.Comment: 10 pages, 13 figures, accepted for publication in Phys. Rev.

First-principles calculations of the phase stability of TiO2

Published versio

Functionalized iron hydroxyapatite as eco‐friendly catalyst for NH 3 ‐SCR reaction: activity and role of iron speciation on the surface

Eco-friendly catalysts have been obtained by functionalizing hydroxyapatite (HAP) with iron (Fe/HAP), according to three preparative methods (flash ionic exchange, deposition-precipitation, and impregnation). Fe/HAP samples (ca. 2–7 wt.% Fe) have been tested in the reaction of NOx reduction by ammonia (NH3 -SCR) in the 120–500°C interval with different NH3 /NO ratios (0.6–2) at fixed contact time (0.12 s). All Fe/HAP samples were active and selective in the NH3 -SCR reaction starting from ca. 350°C. Better performances have been observed on catalysts prepared by deposition-precipitation and impregnation (about 70% of NOx conversion and selectivity to N2 higher than 95% at 350°C), where α-Fe2O3 and 3D-Fe2O3 nanoclusters were present, as indicated by Mössbauer and UV-Vis-DR spectroscopies. On the opposite, paramagnetic Fe3+ centres were the predominant species on samples prepared by flash ionic exchange. Further characterization techniques (XRPD, N2 -physisorption, acidity by NH3 adsorption, and H2 -TPR) have concurred to elucidate Fesitting HAP and structure-activity relationships.Fil: Campisi, Sebastiano. Università degli Studi di Milano; ItaliaFil: Galloni, Melissa G.. Università degli Studi di Milano; ItaliaFil: Marchetti, Sergio Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; ArgentinaFil: Auroux, Aline. Université Claude Bernard Lyon; FranciaFil: Postole, Georgeta. Université Claude Bernard Lyon; FranciaFil: Gervasini, Antonella. Università degli Studi di Milano; Itali