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Title: Global and Local Connectivities Describe Hydrogen Intercalation in Metal Oxides

Journal Article · · Physical Review Letters
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]
  1. Univ. of Pittsburgh, PA (United States); OSTI
  2. Univ. of Pittsburgh, PA (United States)
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We introduce global connectivity, Ω, which quantifies the detailed connectivity of a material and accurately captures reactivity behavior. Here, we demonstrate that combining global and local connectivity describes how metal oxides interact with hydrogen. Blending density functional theory, graph theory, and machine learning we built a reactivity model which accurately predicts hydrogen intercalation potentials of different metal oxides experimentally measured in the lab. The use of global connectivity can accelerate materials design through the development of novel structure-property relationships.

Research Organization:
Univ. of Pittsburgh, PA (United States)
Sponsoring Organization:
National Science Foundation (NSF); USDOE Office of Fossil Energy and Carbon Management (FECM); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0023465
OSTI ID:
2422255
Journal Information:
Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 10 Vol. 131; ISSN 0031-9007
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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