Nanoalloy electrocatalysis: simulating cyclic voltammetry from configurational thermodynamics with adsorbates

Configurational thermodynamics of alloyed nanoparticles with adsorbates.

Changes in the chemical configuration of alloyed nanoparticle (NP) catalysts induced by adsorbates under working conditions, such as reversal in core-shell preference, are crucial to understand and design NP functionality. We extend the cluster expansion method to predict the configurational thermodynamics of alloyed NPs with adsorbates based on density functional theory data. Exemplified with ...

Cyclic Voltammetry

Catalytic Thermodynamics of Nanocluster Adsorbates from Informational Statistical Mechanics

This Letter presents a new approach for studying the catalytic thermodynamics of cuboctahedral nanoclusters, using informational statistical mechanics. The Morse potential determines bond energies between cluster atoms in a coordination type calculation. Applied density functional theory (DFT) calculations demonstrate adatom effects on the thermodynamic quantities, which are derived from a Hami...

Simulating Metabolism with Statistical Thermodynamics

New methods are needed for large scale modeling of metabolism that predict metabolite levels and characterize the thermodynamics of individual reactions and pathways. Current approaches use either kinetic simulations, which are difficult to extend to large networks of reactions because of the need for rate constants, or flux-based methods, which have a large number of feasible solutions because...

Cyclic Voltammetry of Auranofin

The oxidative behavior of Auranofin, 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranosato- S(triethylphosphine)gold(I), was investigated by using cyclic voltammetry (CV) in 0.1 M Bu(4)NPF(6)/CH(2)Cl(2) and 0.1 M Bu(4)NPF(4)/CH(2)Cl(2) solutions using Pt working and auxiliary electrodes and a Ag/AgCI reference. CV studies at scan rates from 50-2,000 mV/s and Auranofin concentrations between 1 an...