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Quantum Mechanical–Rapid Prototyping Applied to Methane Activation

Muller, Richard P. and Philipp, Dean M. and Goddard, William A., III (2003) Quantum Mechanical–Rapid Prototyping Applied to Methane Activation. Topics in Catalysis, 23 (1/4). pp. 81-98. ISSN 1022-5528. doi:10.1023/a:1024872320512.

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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)PtCl_2). 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.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2003 Plenum Publishing Corporation. We thank Prof. Roy Periana of USC and Dr. Bill Schinski of Chevron-Texaco for many helpful discussions. This work was partially supported by Chevron-Texaco and by NSF-CHE. The facilities of the MSC were funded by NSF-CHE, ARO/DURIP, ONR/DURIP, and a SUR grant from IBM. In addition, the MSC is supported by grants from DOE-ASCI, ARO/MURI, ONR/MURI, the NIH, ONR, General Motors, Seiko-Epson, Beckman Institute, and Asahi Kasei.
Funding AgencyGrant Number
Army Research Office (ARO)UNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
Department of Energy (DOE)UNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Subject Keywords:density functional theory; quantum chemistry; homogeneous catalysis; methane activation
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Issue or Number:1/4
Record Number:CaltechAUTHORS:20191009-110326970
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Official Citation:Muller, R.P., Philipp, D.M. & Goddard, W.A. Topics in Catalysis (2003) 23: 81.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:99189
Deposited By: Tony Diaz
Deposited On:09 Oct 2019 18:17
Last Modified:16 Nov 2021 17:44

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