Theoretical Perspective of Promoting Direct Methane-to-Methanol Conversion at Complex Metal Oxide–Metal Interfaces

Huang, Erwei; Liu, Ping

doi:10.1021/acs.jpclett.3c01525

Theoretical Perspective of Promoting Direct Methane-to-Methanol Conversion at Complex Metal Oxide–Metal Interfaces

Journal Article · Mon Jul 17 00:00:00 EDT 2023 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.3c01525· OSTI ID:1995475

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Brookhaven National Laboratory (BNL), Upton, NY (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States); Stony Brook Univ., NY (United States)

Direct methane conversion to methanol has been considered as an effective and economic way to release greenhouse effects and current high demand on methanol in industry. However, the process has long been challenging due to lack of viable catalysts to compromise the activation of methane that typically occurs high temperatures and retaining of produced methanol that requires mild conditions. Here, this perspective demonstrates an effective strategy to promote direct methane to methanol conversion by engineering the active sites and chemical environments at complex metal oxide - copper oxide - copper interfaces. Such effort strongly depends on the extensive theoretical studies by combining density functional theory (DFT) calculations and kinetic Monte Carlo (KMC) simulations to provide in-depth understanding of reaction mechanism and active sites, which built the strong basis to enable the identification of design principles and advance the catalyst optimization for selective CH₄-to-CH₃OH conversion.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Science Foundation (NSF)

Grant/Contract Number:: SC0012704; AC02-05CH11231

OSTI ID:: 1995475

Report Number(s):: BNL-224670-2023-JAAM

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 29 Vol. 14; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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