O-M-Seg-1 Toward the Rational Design of Molecular Electrocatalysts for Production of H2 and Oxidation of H2

Monday, June 3, 2013: 9:40 AM
Segell (Galt House Hotel)
Simone Raugei, Ming-Hsun Ho, Shentan Chen, Roger Rousseau, Michel Dupuis, Daniel L. DuBois and Morris Bullock, Pacific Northwest National Laboratory, USA.
New Ni-based bio-inspired homogeneous electrocatalysts developed at PNNL show promise for interconverting electricity and molecular H2. By using ab-initio molecular dynamics, free energy calculations and microkinetic modeling, it will be shown that, to promote high catalytic rates and reduce the overpotential, a precisesly controlled proton delivery must be achieved.

Extended Abstracts: