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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al2O3 (010)

Chaitanya K Narula1, Lawrence F Allard2, Zili Wu3

  • 1Materials Science & Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831-6133, USA. narulack@ornl.gov.

Scientific Reports
|July 26, 2017
PubMed

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