skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Towards accurate prediction of catalytic activity in IrO 2 nanoclusters via first principles-based variable charge force field

Abstract

DFT-based variable-charge force field (MS-Q) developed to accurately predicted bulk and nanoscale properties of IrO 2. Catalytic properties pertaining to oxygen reduction reaction found to depend on the coordination and charge transfer at the IrO 2nanocluster surface.

Authors:
 [1];  [1];  [1];  [2];  [3];  [2];  [2]
  1. Center for Nanoscale Materials; Argonne National Laboratory; Lemont, USA
  2. Center for Nanoscale Materials; Argonne National Laboratory; Lemont, USA; Computation Institute; The University of Chicago
  3. Chemical Sciences Division; Argonne National Laboratory; Lemont, USA
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
Argonne National Laboratory; Argonne National Laboratory - Laboratory Computing Resource Center; National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1392054
DOE Contract Number:
AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Materials Chemistry. A; Journal Volume: 3; Journal Issue: 37
Country of Publication:
United States
Language:
English

Citation Formats

Sen, F. G., Kinaci, A., Narayanan, B., Gray, S. K., Davis, M. J., Sankaranarayanan, S. K. R. S., and Chan, M. K. Y. Towards accurate prediction of catalytic activity in IrO 2 nanoclusters via first principles-based variable charge force field. United States: N. p., 2015. Web. doi:10.1039/c5ta04678e.
Sen, F. G., Kinaci, A., Narayanan, B., Gray, S. K., Davis, M. J., Sankaranarayanan, S. K. R. S., & Chan, M. K. Y. Towards accurate prediction of catalytic activity in IrO 2 nanoclusters via first principles-based variable charge force field. United States. doi:10.1039/c5ta04678e.
Sen, F. G., Kinaci, A., Narayanan, B., Gray, S. K., Davis, M. J., Sankaranarayanan, S. K. R. S., and Chan, M. K. Y. Thu . "Towards accurate prediction of catalytic activity in IrO 2 nanoclusters via first principles-based variable charge force field". United States. doi:10.1039/c5ta04678e.
@article{osti_1392054,
title = {Towards accurate prediction of catalytic activity in IrO 2 nanoclusters via first principles-based variable charge force field},
author = {Sen, F. G. and Kinaci, A. and Narayanan, B. and Gray, S. K. and Davis, M. J. and Sankaranarayanan, S. K. R. S. and Chan, M. K. Y.},
abstractNote = {DFT-based variable-charge force field (MS-Q) developed to accurately predicted bulk and nanoscale properties of IrO2. Catalytic properties pertaining to oxygen reduction reaction found to depend on the coordination and charge transfer at the IrO2nanocluster surface.},
doi = {10.1039/c5ta04678e},
journal = {Journal of Materials Chemistry. A},
number = 37,
volume = 3,
place = {United States},
year = {Thu Jan 01 00:00:00 EST 2015},
month = {Thu Jan 01 00:00:00 EST 2015}
}