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Title: Theoretical Investigations of Transition Metal Surface Energies under Lattice Strain and CO Environment

Abstract

Here, an understanding of the relative stability of surface facets is crucial to develop predictive models of catalyst activity and to fabricate catalysts with a controlled morphology. In this work, we present a systematic density functional theory study of the effect of lattice strain and CO environment on the surface formation energies of Cu, Pt, and Ni. First, we show that both compressive and tensile lattice strains favor the formation of stepped versus low-index terraces such as (111) and (100). Then, we investigate the effect of the CO environment using configurations of CO at various coverages, determined using a greedy, systematic approach, inspired by forward stepwise feature selection. We find that the CO environment favors stepped facets on Ni, Cu, and Pt. These trends are illustrated with the corresponding equilibrium Wulff shapes at various strains and CO pressures. In general, the surface energies of the studied transition metals are highly sensitive to strain and CO coverage, which should be considered when rationalizing trends in the catalytic activity.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [3]
  1. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Carnegie Mellon Univ., Pittsburgh, PA (United States)
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1457146
Grant/Contract Number:
DGE-114747; SC0004993; AC02-76SF00515
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Name: Journal of Physical Chemistry. C; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Tang, Michael T., Ulissi, Zachary W., and Chan, Karen. Theoretical Investigations of Transition Metal Surface Energies under Lattice Strain and CO Environment. United States: N. p., 2018. Web. doi:10.1021/acs.jpcc.8b02094.
Tang, Michael T., Ulissi, Zachary W., & Chan, Karen. Theoretical Investigations of Transition Metal Surface Energies under Lattice Strain and CO Environment. United States. doi:10.1021/acs.jpcc.8b02094.
Tang, Michael T., Ulissi, Zachary W., and Chan, Karen. Wed . "Theoretical Investigations of Transition Metal Surface Energies under Lattice Strain and CO Environment". United States. doi:10.1021/acs.jpcc.8b02094.
@article{osti_1457146,
title = {Theoretical Investigations of Transition Metal Surface Energies under Lattice Strain and CO Environment},
author = {Tang, Michael T. and Ulissi, Zachary W. and Chan, Karen},
abstractNote = {Here, an understanding of the relative stability of surface facets is crucial to develop predictive models of catalyst activity and to fabricate catalysts with a controlled morphology. In this work, we present a systematic density functional theory study of the effect of lattice strain and CO environment on the surface formation energies of Cu, Pt, and Ni. First, we show that both compressive and tensile lattice strains favor the formation of stepped versus low-index terraces such as (111) and (100). Then, we investigate the effect of the CO environment using configurations of CO at various coverages, determined using a greedy, systematic approach, inspired by forward stepwise feature selection. We find that the CO environment favors stepped facets on Ni, Cu, and Pt. These trends are illustrated with the corresponding equilibrium Wulff shapes at various strains and CO pressures. In general, the surface energies of the studied transition metals are highly sensitive to strain and CO coverage, which should be considered when rationalizing trends in the catalytic activity.},
doi = {10.1021/acs.jpcc.8b02094},
journal = {Journal of Physical Chemistry. C},
number = ,
volume = ,
place = {United States},
year = {Wed May 30 00:00:00 EDT 2018},
month = {Wed May 30 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
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