Research collaborators from UPLB publish a new paper on dopant interactions on single-atom alloy surfaces

The Laboratory of Electrochemical Engineering (LEE) is a proud collaborator in the research article entitled “O-and OH-induced dopant segregation in single atom alloy surfaces: A combined density functional theory and machine learning study” first authored by Ms. Anne Nicole Hipolito from the Institute of Mathematical Sciences and Physics in University of the Philippines Los Baños (UPLB). This paper was published in Computational Material Science in January 25, 2024 (Impact Factor = 3.3)

This study investigates the segregation behavior of single-atom alloy (SAA) surfaces caused by the presence of adsorbates. SAA surfaces are single-site catalysts with small amounts of isolated metal atoms on their top layers. Through the use of Machine Learning (ML) regression algorithms, data from elemental, energetics, and electronic properties are used to predict the segregation energy of the SAA surfaces. From these algorithms, Rh-Au(111) was identified as a potential catalyst for oxygen reduction reaction (ORR).

This research paper is supported by the “Computational Design of High Entropy Alloys (HEAs) for Catalyst and Battery Applications” funded by the e-ASIA Joint Research Program. This multi-national cooperative research project aims to use atomistic calculations and materials informatics methods to design HEAs for potential industrial applications. The Philippine Principal Investigator of this project is Dr. Allan Abraham Padama from UPLB. Our laboratory co-founder, Prof. Joey Ocon, PhD, is a project staff member in this project and an active collaboratory of Prof. Padama since 2017.

To learn more about the paper, please refer to the following link:

O-and OH-induced dopant segregation in single atom alloy surfaces: A combined density functional theory and machine learning study: https://doi.org/10.1016/j.commatsci.2023.112607