“Efficient Electrocatalytic Methane Activation: Breaking Scaling Barriers in Electrocatalysis”
Onyinyechukwu Goodness Njoku
Ph.D. Candidate, Department of Chemical and Biomolecular Engineering, Clarkson University
Abstract
Methane, a predominant component of natural gas, plays an important role in energy production and serves as a valuable potential feedstock for direct chemical synthesis due to its abundance and relative cleanliness as a fossil fuel. However, its intrinsic chemical stability and unreactive nature have posed significant challenges in harnessing its full potential. To unlock the energy stored within methane and utilize it as a feedstock chemical synthesis, efficient and selective activation methods are essential.
In this study, we present a novel approach to methane activation by exploring surface alloys with unique structures. We focus on selective defect site decoration, where ad-atoms of one metal are strategically placed at naturally occurring defect sites—such as steps and kinks—on a second metal substrate. Using Density Functional Theory (DFT) calculations, we analyze the adsorption behavior of key methane activation intermediates (*C, *CH, *CH₂, and *CH₃) on a series of pure and step-decorated stepped surfaces, denoted as M(553), where M represents various transition metals. We also evaluate CH₃ selectivity over CH₂ and catalytic activity across all pure and decorated step surfaces. Furthermore, since our goal is electrochemical methane activation using water as the solvent, we examine the adsorption behavior of O, OH, and H from water dissociation to assess how methane adsorption is influenced in the presence of water and its decomposition products.
By elucidating the underlying mechanisms responsible for the observed differences in predicted activity and selectivity as a function of surface composition and structure on these decorated surfaces, we aim to uncover innovative strategies for modifying the electronic and geometric properties of catalyst surfaces, to ultimately facilitate methane activation. Their potential for breaking the well-known “scaling relations” between these carbon-containing adsorbates, and the subsequent improvement in reaction selectivity, will be discussed. Exploring the unique features of defect site decoration holds great promise for advancing the field of electrocatalysis broadly, as well as promoting and optimizing the activation of methane specifically.
Wednesday, 04/09/2025 at 3:00 pm
CAMP 194
https://clarkson.zoom.us/j/95529580049
Onyinyechukwu Goodness Njoku is a PhD candidate in Chemical and Biomolecular Engineering at Clarkson University, working in the McCrum Group. Her research focuses on using Density Functional Theory (DFT) quantum chemistry modeling to understand the performance of novel type of surface alloy for electrochemical methane activation. Prior to joining Clarkson university, she earned a Bachelor’s degree in Chemical and Petrochemical Engineering from Rivers State University in Port Harcourt, Nigeria.