Gpv Advanced Research

At GPV Advanced Research we provide scientific details of the behavior of catalysts and associated reactants. We use advanced computational tools to discover, describe and characterize homogenous and heterogeneous reactions and cycles at process conditions. We provide detailed description of the adsorption, dissociation and recombination steps of participating species and their interaction with the catalyst, with emphasis to the discovery and validation of the reaction limiting step(s) and associated activation energies. We analyze the role of promoters in enhancing reaction yield and catalyst activity, and we create detailed design rules. We develop customized scalable potentials for performing accurate large-scale molecular simulations, able to dynamically model molecular systems (at least) two-orders of magnitude larger in size and time than those accessible with conventional ab initio tools. We have an extensive expertise in the characterization of metallic and zeolite-based catalysts, commonly used in oil and gas and fertilizer industries. We help our clients to translate these results into enhanced catalyst designs and provide support for experimental campaigns.