Journal
NATURE MATERIALS
Volume 16, Issue 2, Pages 225-229Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/NMAT4760
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Funding
- US Department of Energy Office of Basic Energy Science
- DoD, Air Force Office of Scientific Research, National Defense Science and Engineering Graduate (NDSEG) Fellowship [32 CFR 168a]
- National Science Foundation Graduate Research Fellowship Program (GRFP) [DGE-114747]
- NSF GRFP [DGE-114747]
- Center of Nanostructuring for Efficient Energy Conversion (CNEEC) at Stanford University, an Energy Frontier Research Center - US Department of Energy, Office of Basic Energy Sciences [DE-SC0001060]
- US DOS via the International Fulbright Science & Technology Award programme
- Aramco Services Company
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While the search for catalysts capable of directly converting methane to higher value commodity chemicals and liquid fuels has been active for over a century, a viable industrial process for selective methane activation has yet to be developed(1). Electronic structure calculations are playing an increasingly relevant role in this search, but large-scale materials screening efforts are hindered by computationally expensive transition state barrier calculations. The purpose of the present letter is twofold. First, we show that, for the wide range of catalysts that proceed via a radical intermediate, a unifying framework for predicting C-H activation barriers using a single universal descriptor can be established. Second, we combine this scaling approach with a thermodynamic analysis of active site formation to provide a map of methane activation rates. Our model successfully rationalizes the available empirical data and lays the foundation for future catalyst design strategies that transcend different catalyst classes.
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