American Chemical Society funds Auburn materials engineering research into ‘holy grail of catalysis’
Published: Jan 5, 2026 11:00 AM
By Jeremy Henderson
Assistant materials engineering professor Konstantin Klyukin is after the holy grail. That's what petroleum scientists call it — the perfect (and so far perfectly elusive) process that one day might, just might, find stable, durable catalysts capable of converting the methane produced from tapping the nation's oil fields into methanol and other liquid fuels.
Supported by a $110,000 Doctoral New Investigator award from the American Chemical Society’s Petroleum Research Fund (ACS PRF), Klyukin's research could, potentially, drastically reduce the number of ominous flare stacks dotting the basins and shales of Texas.
That's good for the environment. And good for business.
Methane is an abundant energy resource but notoriously difficult to store and transport because of its low volumetric energy density. That means vast quantities are routinely flared into the atmosphere as waste at oil production sites.
“Efficiently converting methane into liquid fuels such as methanol would substantially increase its energy density, reduce transportation costs, minimize waste, and therefore has enormous practical importance for the petroleum field,” Klyukin said. “That’s why it’s often referred to as the holy grail of catalytic processes.”
Enter atomically precise single-atom catalysts which show exceptional selectivity for thermochemical and electrochemical methane conversion. Unfortunately, their catalytic surfaces also show long-term instability, at least under harsh, nonequilibrium conditions.
For now.
While most related research focuses on improving catalytic performance, Klyukin is instead developing a computational framework — an area in which he brings extensive, National Science Foundation-backed expertise — focused on the stability of atomically dispersed metal sites.
“To our knowledge, this kind of stability-centered, kinetics-based framework has not been systematically applied in this area," he said.
Using a combination of density functional theory, molecular dynamics and machine learning, Klyukin’s team will model how single-atom catalytic surfaces degrade or transform during operation.
The goal, Klyukin says, is to uncover the reaction pathways that lead to catalyst deactivation and to develop computational metrics that can predict — and ultimately improve — operational stability.
“ACS PRF support will enable us to build domain expertise in petroleum science and train students to design catalysts with enhanced operational stability,” Klyukin said.
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