We uncover the origin of unique electronic structures of single-atom alloys (SAAs) by interpretable deep learning. The approach integrates tight-binding moment theory with graph neural networks to accurately describe the local electronic structure of transition and noble metal sites upon perturbation. We emphasize the complex interplay of interatomic orbital coupling and on-site orbital resonance, which shapes the d-band characteristics of an active site, shedding light on the origin of free-atom-like d-states that are often observed in SAAs involving d10 metal hosts. This theory-infused neural network approach significantly enhances our understanding of the electronic properties of single-site catalytic materials beyond traditional theories.
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21 October 2024
Research Article|
October 22 2024
Origin of unique electronic structures of single-atom alloys unraveled by interpretable deep learning
Yang Huang
;
Yang Huang
(Data curation, Formal analysis, Investigation, Methodology, Validation, Visualization, Writing – original draft)
1
Department of Chemical Engineering, Virginia Polytechnic Institute and State University
, Blacksburg, Virginia 24061, USA
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Shih-Han Wang
;
Shih-Han Wang
(Data curation, Formal analysis, Investigation, Methodology, Software, Visualization, Writing – original draft)
1
Department of Chemical Engineering, Virginia Polytechnic Institute and State University
, Blacksburg, Virginia 24061, USA
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Luke E. K. Achenie
;
Luke E. K. Achenie
(Supervision, Writing – review & editing)
1
Department of Chemical Engineering, Virginia Polytechnic Institute and State University
, Blacksburg, Virginia 24061, USA
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Kamal Choudhary
;
Kamal Choudhary
(Supervision, Writing – review & editing)
2
Material Measurement Laboratory, National Institute of Standards and Technology
, Gaithersburg, Maryland 20899, USA
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Hongliang Xin
Hongliang Xin
a)
(Conceptualization, Funding acquisition, Project administration, Resources, Supervision, Writing – review & editing)
1
Department of Chemical Engineering, Virginia Polytechnic Institute and State University
, Blacksburg, Virginia 24061, USA
a)Author to whom correspondence should be addressed: hxin@vt.edu
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a)Author to whom correspondence should be addressed: hxin@vt.edu
J. Chem. Phys. 161, 164702 (2024)
Article history
Received:
August 05 2024
Accepted:
September 20 2024
Citation
Yang Huang, Shih-Han Wang, Luke E. K. Achenie, Kamal Choudhary, Hongliang Xin; Origin of unique electronic structures of single-atom alloys unraveled by interpretable deep learning. J. Chem. Phys. 21 October 2024; 161 (16): 164702. https://doi.org/10.1063/5.0232141
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