Electronic Band Contraction Induced Low Temperature Methane Activation on Metal Alloys

20 December 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The catalytic conversion of methane under mild conditions is an appealing approach to selectively produce value-added products from natural gas. Catalysts which can chemisorb methane can potentially overcome challenges associated with its high stability and achieve facile activation. Although transition metals can activate C-H bonds, chemisorption and low-temperature conversion remains elusive on these surfaces. The broad electronic bands of metals can only weakly interact with the methane orbitals, in contrast to specific transition metal oxide and supported metal cluster surfaces which are now recognized to form methane σ-complexes. Here, we report methane chemisorption can, remarkably, occur on metal surfaces via electronic band contraction and localization from metal alloying. From a broad screening including single atom and intermetallic alloys in various substrates, we find early transition metals as promising metal solutes for methane chemisorption as well as low-temperature activation. These findings demonstrate a combinatorial diversity of possible candidates in earth abundant metal alloys with this attractive catalytic behavior.


Methane activation
metal alloy catalysts
heterogeneous catalysis
single atom catalyst
Catalytic descriptors
methane chemisorption

Supplementary materials

Methane on metal SI vf


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