首页|Theoretical investigation of methane oxidation reaction over a novel metal-free catalyst biphenylene network
Theoretical investigation of methane oxidation reaction over a novel metal-free catalyst biphenylene network
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NSTL
Elsevier
Since graphene was discovered in 2004, two-dimensional (2D) carbon materials have been investigated for many applications including as energy storage materials, gas sensors, and heterogeneous catalysts. Recently, a new type of carbon material, termed a biphenylene network has been successfully synthesized, and consists of four-, six-and eight-membered rings in its structure. In this work, we perform density functional theory (DFT) calculations to study the methane oxidation reaction on a pristine biphenylene network nanosheet to understand its catalytic property. We found that the four-membered ring of the biphenyl network nanosheet possesses much stronger catalytic activity for O-2 decomposition and methane conversion to methanol than does the pristine graphene nanosheet. In addition, our results show that both methanol formation and formyl aldehyde formation mechanisms can occur on the biphenyl network nanosheet. Methanol formation is a kinetic reaction control process at 500 K, while the formyl aldehyde formation is the thermodynamic reaction control process at a higher temperature of 600 K. Thus, the operating temperatures will control the selectivity of methane oxidation reaction on the biphenyl network nanosheet. This finding shows that the pure carbon material biphenyl network nano sheet might be an excellent metal-free catalyst for methane oxidation reactions.
DFT calculationsBiphenylene networkMetal-free catalystMethane conversion reactionsTOTAL-ENERGY CALCULATIONSH BOND ACTIVATIONELECTRIC-FIELDPENTA-GRAPHENE110 SURFACECONVERSIONADSORPTIONDFTPOINTSSTATE
NSTL
Elsevier
