Quantum Mechanical–Rapid Prototyping Applied to Methane Activation

The accuracy of quantum mechanics (QM) calculations have improved to the point at which they are now useful in elucidating the detailed mechanisms of industrially important catalytic processes. This, combined with the continued dramatic decreases in the costs of computing (and the concomitant increases in the costs of experiments), makes it feasible to consider the use of QM in discovering new catalysts. We illustrate how to apply quantum mechanics to rapidly prototype potential catalysts, by considering improvements in the Catalytica Pt catalyst for activating methane to form methanol. The strategy is to first determine the detailed chemical steps of a prototype reaction (in this case, (bispyrimidine)PtCl₂). Then, we identify critical conditions that must be satisfied for a candidate catalyst to be worth considering further. This allows the vast majority of the candidates to be rapidly eliminated, permitting a systematic coverage of large numbers of ligands, metals, and solvents to be covered rapidly, enabling the discovery of new leads. This Quantum Mechanics-Based Rapid Prototyping (QM-RP) approach is the computational-chemistry analogy of combinatorial chemistry and combinatorial materials science.