Protonic ceramic fuel cells (PCFCs) directly fueled by methane offer a promising route for intermediate-temperature energy conversion. However, their practical development is severely constrained by sluggish reforming kinetics, severe carbon deposition, and high interfacial resistance. This arises from the inherent ins...
Shu-Jie Yan, Zhuo-Zhao Shao, Hui-Min Liu et al.· ACS Applied Materials and In...· 0 citations
Electrochemical CO2 reduction reaction (CO2RR) is a promising route for the conversion of CO2 into valuable carbon products. Nitrogen–carbon (NC)-supported single-atom catalysts (SACs), particularly those with peripheral coordination geometries, have attracted considerable attention. In the present work, we investiga...
Zama Jan, He-Qin Guo, H. Ud Din et al.· Langmuir· 0 citations
This work critically discusses the synergy between first-principles density functional theory (DFT), molecular dynamics simulations, and advanced AI algorithms including supervised and unsupervised learning (SL, UL), graph neural networks (GNNs), and Machine Learning Interatomic Potentials (MLIP) that collectively enab...
Jia-Ying He, Zama Jan, He-Qin Guo et al.· AI for Materials· 0 citations
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