“Surface Alloy Strategies for Efficient Electrocatalytic Methane Activation: Breaking Scaling Barriers in Electrocatalysis.”
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 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 for chemical synthesis, efficient activation methods are essential.
My research focuses on understanding the fundamental mechanisms of alloys and exploring how they can be designed to break the adsorption energy scaling relationship with the aim of achieving optimal electrocatalytic systems. In this study, I introduce a novel approach to activate methane by exploring surface alloys with unique structures. My research explores the concept of selective defect decoration, in which metal ad-atoms are selectively placed along the defect sites (steps, kink, ad-atoms) naturally present on a metal substrate. This technique creates model alloy surfaces exposing two metal atoms with known compositions and structures, and offering potential avenues for methane activation. Using Density Functional Theory (DFT) calculations, I investigated the adsorption behaviors of key intermediates (*C, *CH, *CH2, and *CH3) on a range of stepped surfaces denoted as M (553), with M representing various transition metals. My study includes three distinctive models: (1) M (553) steps decorated with metal ad-atoms, (2) Metal-ad-atom surface alloys (SAs) formed at the M (553) steps, and (3) Metal-ad-atom overlayers (OLs) created on the M (553) surface. The proposed work will extend this investigation to other surface geometrics.
By elucidating the underlying mechanisms responsible for the observed performance disparities among
these distinct catalytic sites, my aim is to uncover innovative strategies for modifying the electronic and structural characteristics of catalyst surfaces. Ultimately, this endeavor aims at breaking scaling relationships, paving the way for the discovery of a more selective and active catalyst for methane activation.
Location: CAMP 372
Date: 9
TH May, 2024 (Thursday)
Time: 11:00 AM
Advisor: Dr. Ian T McCrum
Ph.D. Proposal Committee:
Prof. Simona Liguori
Prof. Elizabeth Podlaha-Murphy
Prof. Taeyoung Kim
Prof. Dhara Trivedi
Zoom link: https://clarkson.zoom.us/j/7246032226
