Electrocatalytic conversion of organic compounds at solid/liquid interface from Ab Initio molecular dynamics simulations

Title : Electrocatalytic conversion of organic compounds at solid/liquid interface from Ab Initio molecular dynamics simulations

Abstract:

Electrocatalytic conversion of biomass derived feedstocks offers a promising avenue for effective carbon recycling from renewable energy resources. To retain economic viability of this target technology, rational design of electrocatalysts with high activity and selectivity towards producing value-added chemicals and fuels is necessary. For improved conversion of biomass resources to fuels and fine chemicals, understanding and controlling the aqueous-phase catalytic hydrogenation of organic compounds on metals is crucial. Unlike gas-phase hydrogenation, the presence of water and the solid/liquid interface play critical roles in catalysis. Although there have been extensive studies in electrocatalysis, there exists a lack of mechanistic exploration and molecular-level understanding of electrocatalytic conversion of organic compounds specifically pertaining to biomass feedstocks. Moreover, these reactions occur at the solvated electrode-electrolyte interface where complex interactions between the electrode and solvent molecules have a critical influence on the reaction chemistry. In this talk, we will address the effect of the solvent and the charged metal electrode on the reaction pathways and their capacity to undergo reduction/hydrogenation. Results of molecular-scale structural/electronic properties near the electrochemical interface and the reaction energetics of target organic compounds obtained from density-functional-theory (DFT) based ab initio molecular dynamics (AIMD) simulations will be presented. The inferences drawn will be used to postulate design criteria for electrocatalytic conversion of organic compounds from an experimental and theoretical perspective. 

Biography:

Mal-Soon Lee is a senior scientist at Pacific Northwest National Laboratory. She has been working in the field of computational physics and chemistry with an emphasis on studying the phase behavior and reactivity at complex interfaces using a variety of statistical mechanical tools. Her areas of application include studies of catalysis, CO2 sequestration, nuclear waste disposal, and high-pressure physics. To understand the entropy and enthalpy components of reactivity of these heterophase materials, large-scale high-performance computing techniques, such as ab initio molecular dynamics and/or ab initio electronic structure calculations, are employed. With these simulations statistical mechanical techniques are applied to calculate various properties such as enthalpies/entropies of reaction, spectroscopic properties, which can be directly compared with experimental observations.