Reminder: CMSP Seminar @ICTP Stasi, Wednesday 12 Sept. 11 am - Mal-Soon LEE

Nicoletta Ivanissevich ivanisse at
Tue Sep 11 10:59:54 CEST 2018


  Condensed Matter and Statistical Physics Seminar

  Kindly note day - Wednesday 12 September at 11:00 a.m.
  Luigi Stasi Seminar Room, first floor, Leonardo building

Electrocatalytic Conversion of Organic Compounds at Solid/Liquid 
Interface from Ab Initio Molecular Dynamics Simulations

Mal-Soon LEE
Institute of Integrated Catalysis, PNNL, Richland, WA, U.S.A.


Electrocatalytic conversion of biomassderived 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 
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 andsolvent molecules have a critical 
influence on the reaction chemistry.
In this talk, I will address the effect of the solvent and the charged
metal electrode on  the reaction pathways and their capacity to undergo 
Results of molecular-scale structural/electronic properties near
the electrochemicalinterface 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.

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