The Materials Super Highway: Integrating High-Throughput Experimentation into Mapping the Catalysis Materials Genome

Abstract

The materials genome initiative (MGI) aims to accelerate the process of materials discovery and reduce the time to commercialization of advanced materials. Thus far, the MGI has resulted in significant progress in computational simulation, modeling, and predictions of catalytic materials. However, prodigious amounts of experimental data are necessary to inform and validate these computational models. High-throughput (HT) methodologies, in which hundreds of materials are rapidly synthesized, processed, and characterized for their figure of merit, represent the key experimental enabler of the theoretical aspects of the MGI. HT methodologies have been used since the early 1980s for identifying novel catalyst formulations and optimizing existing catalysts. Many sophisticated screening and data mining techniques have been developed and since the mid-1990s, this approach has become a widely accepted industrial practice. This article will provide a short history of major developments in HT and will discuss screening approaches combining rapid, qualitative primary screens via thin-film techniques with a series of quantitative screens using plug flow reactors. An illustrative example will be provided of one such study in which novel fuel-flexible sulfur tolerant cracking catalysts were developed. We will then illustrate a path forward that leverages existing HT expertise to validate, provide empirical data to and help guide future theoretical studies.

Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies

“…An emerging application of HTE is the mapping of composition-activity relationships to discover composition spaces that exhibit unique catalytic properties, followed by the evaluation of computational predictions using such results. 103 The state-of-the-art with respect to experimental throughput has been reported by Haber et al 104,105 where thousands of mixed metal oxides (Fig. 6) were screened as electrocatalysts for the oxygen evolution reaction, a critical component of electrolysis and solar fuels technologies.…”

Identifying key descriptors in surface binding: interplay of surface anchoring and intermolecular interactions for carboxylates on Au(110)

“… 1 Accordingly, there is a drive to develop principles for designing efficient catalytic processes. One approach to establishing such principles is the creation of a database of key properties (“descriptors”) that can be related to catalytic performance; 2 – 6 for example, binding energies of key intermediates to specific materials. While the so-called Materials Genome Initiative 7 – 9 seeks a limited set of key descriptors for complex materials design processes, it is important to understand the underlying factors that contribute to descriptors, such as binding energy.…”

Towards Experimental Handbooks in Catalysis

“…A definition of standards, rigorous measurement protocols, and best practice procedures that enables quality control and allows for the generation of suitable input data is necessary. Best practice and pitfalls in materials synthesis, kinetic measurements and characterization in both thermal catalysis and electrocatalysis or electrochemistry are permanent topics in the scientific literature [33][34][35][36][37][38][39][40][41][42][43][44][45][46] and in editorials [47][48][49][50]. Design issues, databases, and advanced characterization approaches are also discussed in materials science [51,52].…”