8 citations · 11 across the 5 of their papers we have counts for
6 papers
Autocata: Reaction-network-guided autonomous catalyst screening via capability-centric AI
Ruili Li, Rui Qi, Qingqing Mao +3
Artificial intelligence (AI) has expanded the accessible space for catalyst discovery, yet executing complex screening campaigns still requires constant human intervention to bridg…
Reaction-Network-Level Discovery of Ammonia Synthesis Catalysts via Ten-Million-Scale Generative Exploration
Ruili Li, Rui Qi, Shuoqi Zhang +5
Catalyst discovery for ammonia synthesis is inherently a reaction-network challenge because catalytic performance is governed not by a single adsorbed intermediate, but by a surfac…
ChatMOSP: A Chemistry-Grounded Mobile Agent for Working-State Catalyst Simulations
Sanyang Ye, Rui Qi, Beien Zhu +1
Catalytic nanoparticles restructure dynamically under reaction conditions, so their working morphology and activity are governed by temperature, pressure, and gas composition. Howe…
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…
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…
Water-Induced Bimetallic Alloy Surface Segregation: A First Principle Study
Beien Zhu, Yi Gao
Bimetallic alloys have drawn extensive attentions in materials science due to their widespread applications in electronics, engineering and catalysis. A very fundamental question o…