A Caltech Library Service

What Bob Parr has wrought: Quantum mechanics based reaction mechanisms for electrocatalysis

Goddard, William A. (2018) What Bob Parr has wrought: Quantum mechanics based reaction mechanisms for electrocatalysis. In: 255th American Chemical Society National Meeting & Exposition, March 18-22, 2018, New Orleans, LA.

Full text is not posted in this repository. Consult Related URLs below.

Use this Persistent URL to link to this item:


Bob Parr, along with major contributions by Levy and Perdew, provided the key advances in understanding the foundation of D. Function Theory that underlies the major advances in theory and computation in predicting the mechanisms of complex electrocatalytic reactions, which is now leading to new in silica design that is being validated exptl. We will highlight some recent advances in such methodologies including: Grand canonical QM calcns. of electrochem. catalysis at canst. potential (instead of canst. nos. of electrons), QM Metadynamics calcns. of free energies of electrocatalysis at operational temp. and potential which we will illustrate with recent applications to catalytic systems including: The reaction mechanism for the Electrocatalytic oxygen redn. reaction on Pt(111) and Pt alloys. Crit. potentials and reaction mechanisms for CO2 redn. to form hydrocarbon fuels on (100) and (111) Cu surfaces at various pH (0 to 14), Acceleration of CO2 redn. on nanoparticles. The MEOM mixed oxide-metal mechanism for accelerated CO2 redn. The reaction mechanism for the Electrocatalytic oxygen evolution on Fe doped NiOOH.

Item Type:Conference or Workshop Item (Paper)
Related URLs:
URLURL TypeDescription Website
Goddard, William A.0000-0003-0097-5716
Additional Information:© 2018 American Chemical Society.
Record Number:CaltechAUTHORS:20180413-102720308
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:85823
Deposited By: Tony Diaz
Deposited On:13 Apr 2018 17:31
Last Modified:03 Oct 2019 19:36

Repository Staff Only: item control page