Phase stability and mechanical properties of ruthenium borides from first principles calculations

Ionothermal Route to Phase-Pure RuB2 Catalysts for Efficient Oxygen Evolution and Water Splitting in Acidic Media

“…44,45 On the other, from previous DFT calculations, we also can conclude that B-rich ruthenium borides are more thermodynamically and mechanically stable than Ru-rich ruthenium borides. 46,47 (6) More importantly, as reported, the O 2 can be generated in part from the lattice O for RuO 2 -based materials during the OER process. 20 As a consequence, the O-free RuB 2 catalyst is an ideal OER material, which not only avoids the key problems of O 2 being in part from the lattice O but also enhances the stability of RuB 2 simultaneously.…”

“…This result suggests that the OER activity of RuB 2 is better than that of commercial RuO 2 in theory. (4) XPS data and DFT band structure analysis further suggest that the electronic structure of the metal Ru was changed after the introduction of B (Figures S10 and S11), further enhancing the electron mobility and OER/HER activity of RuB 2 . , (5) On one hand, a series of reports indicate that TMBs have intrinsic stability. , On the other, from previous DFT calculations, we also can conclude that B-rich ruthenium borides are more thermodynamically and mechanically stable than Ru-rich ruthenium borides. , (6) More importantly, as reported, the O 2 can be generated in part from the lattice O for RuO 2 -based materials during the OER process . As a consequence, the O-free RuB 2 catalyst is an ideal OER material, which not only avoids the key problems of O 2 being in part from the lattice O but also enhances the stability of RuB 2 simultaneously.…”

The large absorption coefficient and photoconductivity of oP12-FeB2 high hard material: A first-principles study

“…Metal borides have a series of advantages, especially in high hardness, excellent chemical and thermal stabilities, high melting point, neutron absorption and so on, [1] so metal borides have been widely used in many fields. Transition metals usually have high valence electron density, on the other hand, because of the small atomic radius and the strong electronegativity, boron atoms possess strong covalent bonds, the materials in which atoms combined by covalent bond possess high mechanical hardness.…”

Nuevo Algoritmo para la Construcción de la Envolvente Convexa en el Plano

“…Los algoritmos para calcular la envolvente convexa en el plano, también tienen aplicaciones en termodinámica, ciencia de materiales y química. Otonello et al (2013), los utiliza para el estudio de sistemas multicomponentes, en particular el conformado por los óxidos de calcio, silicio y aluminio, mientras que Zhang et al (2014), lo hacen para la obtención teórica de estructuras cristalinas en el estudio del comportamiento de boruros de metales de transición. Otra interesante aplicación es la de Voskov et al (2015), que emplean la envolvente convexa para la construcción de diagramas de fases en complejos sistemas multicomponente.…”

“…Se combinan las relaciones entalpia-presión con la envolvente convexa para identificar las fases más estables a presión cero. Zhang et al, (2014) Definición de contornos de siluetas…”