In Silico Design of Single-Atom- and Highly-Dilute-Alloy Catalysts: Success Stories and Opportunities for Innovation

Catalysis is undoubtedly at the heart of the chemical industry: out of all chemicals manufacturing processes, 85-90% are catalytic and about 80-85% thereof employ heterogeneous catalysts. Yet, developing catalysts for given applications is non-trivial, necessitating empirical and resource-intensive trial-and-error experimentation. Theory and simulation, on the other hand, can provide fundamental insight into the mechanisms underpinning catalytic function, and guide the design of catalytic materials for applications of practical interest. [more]
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