2 papers
cond-mat.mtrl-sci2024
MOSP: A User-interface Package for Simulating Metal Nanoparticle Structure and Reactivity under Operando Conditions
Lei Ying, Beien Zhu, Yi Gao
Structures of metal nanoparticles (NPs) significantly influence their catalytic reactivities. Recent in situ experimental observations of dramatic structural changes in NPs have un…
cond-mat.mtrl-sci2024
Decoupling Many-Body Interactions in CeO2 (111) Oxygen Vacancy Structure: Insights from Machine-Learning and Cluster Expansion
Yujing Zhang, Zhong-Kang Han, Beien Zhu +7
Oxygen vacancies (VO's) are of paramount importance in influencing the properties and applications of ceria (CeO2). Yet, comprehending the distribution and nature of the VO's poses…