The conversion of these two gases to produce more valuable chemicals and/or clean fuels is critical to overcoming ever-increasing energy demands and achieving a more sustainable future.
1 Large amounts of CH 4 are available in nature in the form of natural gas, while substantial amounts of CO 2 are generated by human activity, for instance from the combustion of fossil fuels. Introduction The abundance of CH 4 and CO 2, two well-known greenhouse gases, makes them attractive raw materials for the synthesis of fuels and chemicals. We identify 8 TM combinations as promising catalysts, all of them being new for experimental validation, thus expanding the chemical space for efficient conversion of CH 4 and CO 2. We analyse the generated database to unravel trends or simple descriptors in their resistance towards metal aggregate formation and sintering, oxidation, stability in the presence of adsorbate species, and study their adsorptive and catalytic properties, to facilitate the discovery of novel materials in the future. Herein, we develop a high-throughput screening approach to catalyst design for supported nanoclusters based on density functional theory, and apply it to elucidate the stability and catalytic performance of all possible combinations between 7 monometallic nanoclusters (Rh, Pd, Pt, Au, Co, Ni and Cu) and 11 stable support surfaces of TMCs with 1 : 1 stoichiometry (TiC, ZrC, HfC, VC, NbC, TaC, MoC and WC) towards CH 4 and CO 2 conversion technologies.
To date, however, only a very small subset of TM catalysts have been tested experimentally and it is unclear which combinations may best catalyse which chemical reactions. Small particles of transition metals (TM) supported on transition metal carbides (TMC) – TM – provide a plethora of design opportunities for catalytic applications due to their highly exposed active centres, efficient atom utilisation and the physicochemical properties of the TMC support.
0 kommentar(er)
