Understanding trends in C–H bond activation in heterogeneous catalysis

Latimer, Allegra A.; Kulkarni, Ambarish R.; Aljama, Hassan; Montoya, Joseph H.; Yoo, Jong Suk; Tsai, Charlie; Abild-Pedersen, Frank; Studt, Felix; Nørskov, Jens K.

doi:10.1038/nmat4760

Understanding trends in C–H bond activation in heterogeneous catalysis

Journal Article · Mon Oct 10 00:00:00 EDT 2016 · Nature Materials

DOI:https://doi.org/10.1038/nmat4760· OSTI ID:1349287

Latimer, Allegra A. ^[1]; Kulkarni, Ambarish R. ^[1]; Aljama, Hassan ^[1]; Montoya, Joseph H. ^[2]; Yoo, Jong Suk ^[1]; ^[1]; Abild-Pedersen, Frank ^[3]; Studt, Felix ^[3]; Nørskov, Jens K. ^[3]

Stanford Univ., Stanford, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)

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 developed1. 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. Lastly, our model successfully rationalizes the available empirical data and lays the foundation for future catalyst design strategies that transcend different catalyst classes.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center on Nanostructuring for Efficient Energy Conversion (CNEEC); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231; AC02-76SF00515

OSTI ID:: 1349287

Alternate ID(s):: OSTI ID: 1468339

Journal Information:: Nature Materials, Journal Name: Nature Materials Journal Issue: 2 Vol. 16; ISSN 1476-1122

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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