Descripción del proyecto
Un catalizador mejorado para la conversión de metano a gas de síntesis
El metano permanece en la atmósfera mucho menos tiempo que el dióxido de carbono, pero su impacto es veinticinco veces superior. La oxidación parcial del metano a gas de síntesis es un método mucho más eficiente que el reformado con vapor, pero los catalizadores empleados en este proceso presentan problemas. El proyecto TMC4MPO, financiado con fondos europeos, llevará a cabo un cribaje virtual para identificar catalizadores que podrían presentar actividad, selectividad y estabilidad bajo condiciones de reacción pertinentes. Se centrará la atención en catalizadores de metales nobles como el rodio, el paladio, el platino y el oro, así como en catalizadores de metales comunes como el cobalto y el níquel, que son menos caros que los nobles.
Objetivo
Methane is a particularly problematic greenhouse gas as its impact is 25 times greater than carbon dioxide over a 100-year period. Human activity has increased the amount of methane in the atmosphere, contributing to climate change. Therefore, there is an imperative for the transformation of methane into useful chemicals. At this time, the most economically available route for the conversion of methane into more valuable chemicals is via synthesis gas, a mixture of CO and H2. The only large-scale process for natural gas conversion involves a reaction known as methane-steam reforming. However, it is an endothermic process that requires high operating temperatures. Methane partial oxidation (MPO) is a promising energy saving alternative because it does not require the use of superheated steam. A major goal is to find a catalyst that exhibits high activity, selectivity and stability at the relevant reaction conditions.
This project envisions the computational prediction of novel MPO catalysts that overcome this challenges by computationally screening a large set of materials consisting of precious metals (Rh, Pd, Pt, Au) and more affordable metals (Co, Ni, Cu) supported on transition metal carbides (TMCs, TM = Ti, Zr, Hf, V, Nb, Ta, Mo, W). These type of catalysts have exhibited outstanding performance in other chemical reactions in the past 5 years. To this end, state-of-the-art Density Functional Theory and Kinetic Monte Carlo frameworks will be employed to provide direct predictions of activity, selectivity, stability and yield for the most promising catalysts at relevant reaction conditions. Moreover, the large amount of results gathered from this project will serve as a big dataset to conduct descriptor analysis, and will suggest key properties that correlate well with their activity for C-H and O-H bond activation. The results obtained will be discussed with our experimental collaborators, who will prepare a selected set of catalysts based on my findings.
Ámbito científico
- natural scienceschemical sciencesinorganic chemistryinorganic compounds
- natural scienceschemical scienceselectrochemistryelectrolysis
- natural scienceschemical sciencescatalysis
- natural scienceschemical sciencesorganic chemistryaliphatic compounds
- natural sciencesearth and related environmental sciencesatmospheric sciencesclimatologyclimatic changes
Palabras clave
Programa(s)
Régimen de financiación
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)Coordinador
WC1E 6BT London
Reino Unido