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Unraveling the Factors Behind the Efficiency of Hydrogen Evolution in Endohedrally Doped C-60 Structures via Ab Initio Calculations and Insights from Machine Learning Models

Tahini, Hassan; Tan, Xin; Smith, Sean


Understanding the origins of catalytic activity (or inactivity) in nanostructures allows for the rational design of cheap and durable catalysts. Here, consistent and comprehensive ab initio screening of endohedrally doped fullerenes as potential catalysts for hydrogen evolution reactions is performed. By examining variations in the electronic structure of the carbon atoms in the presence of the dopant, and by relying on machine learning algorithms, the origin of enhanced activity in fullerenes...[Show more]

CollectionsANU Research Publications
Date published: 2019
Type: Journal article
Source: Advanced Theory and Simulations
DOI: 10.1002/adts.201800202


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