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Toward a Catalyst Digital Twin


EMSL Project ID
61043

Abstract

The chemical potential of atomically dispersed transition metal atoms (adatoms) is well known to determine catalyst structure and mediate its structural evolution during reaction through the formation of adatom-adsorbate complexes(Fig 1A). However, no directed effort has been made to systematically quantify and manipulate the adatom-adsorbate chemical potential as an approach to control and predict structural attributes. As a result, a significant gap remains to understand, predict, and control catalyst structure at the atomic level for more efficient and sustainable chemical conversion technologies. This project seeks to quantify the chemical potential of adatom-carbonyl
complexes through dynamic speciation and modulate their potential through external conditions to affect
equilibrium structure. We will address the knowledge gap between adatom chemical potential and
equilibrium structure by answering three system-specific questions: (Q1) What is the critical adatom carbonyl chemical potential that results in speciation? (Q2) How do small-molecule co-adsorbates affect
the adatom-carbonyl chemical potential? (Q3) How does adatom-carbonyl chemical potential affect
equilibrium structure? The thermodynamic properties that relate adatom chemical potential to
equilibrium structure can be used as a powerful tool to predict the structural evolution of catalysts during
reaction and provide a pathway toward the development of a catalyst digital twin.

Project Details

Project type
Contracted Time
Start Date
2023-11-10
End Date
N/A
Status
Active

Team

Principal Investigator

Nicholas Nelson
Institution
Pacific Northwest National Laboratory

Co-Investigator(s)

Shalini Tripathi
Institution
Pacific Northwest National Laboratory

Mark Engelhard
Institution
Environmental Molecular Sciences Laboratory