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718 积分 2025-09-18 加入
Machine learning navigates the journey from single- to dual-atom catalysts: Unlocking the potential of novel g-B9N10 for nitrogen reduction with density functional theory and constant-potential modeling
17小时前
求助中
Novel metal-free holey BC4N nanostructure for enhanced photoelectrocatalytic nitrogen reduction: insight from grand-canonical density functional theory
17小时前
已完结
π‐π Conjugated g‐C 16 N 19 Skeleton‐Supported Single‐Atom Catalyst for Nitrogen Reduction Reaction: A “Lock and Key” Coevaluation of Activity and Selectivity Involved in Constant Potential and pH Effect
17小时前
待确认
Potential-Dependent Interfacial Proton Dynamics Promote NRR on Mo-Anchored Holey Graphene: Success of Dynamics and Failure of Static Models
17小时前
已完结
Breaking the Brønsted–Evans–Polanyi relationship in N 2 adsorption driven by potential-dependent repositioning of frontier orbitals: a sweet marriage of machine learning-assisted screening and the electric double-layer effect
18小时前
已完结
Machine-learning-assisted high-throughput screening for accelerating the discovery of diatomic catalysts in N 2 electroreduction
7天前
已完结
Function-Oriented Design of Metal Electrocatalytic Materials: From Reaction Mechanisms to Active Site Engineering
7天前
已完结
Revisiting Factors Controlling the Electrochemical CO2 Reduction to CO and HCOOH on Transition Metals with Grand Canonical Density Functional Theory Calculations
11天前
已完结
Synergy of curvature and spin exchange in electrocatalytic oxygen reduction reaction on Co2@N6CNTs catalysts: A grand canonical density functional theory simulation
11天前
已完结
Exploration of Oxygen Reduction Reaction Catalyzed by FePPc and Pz‐FeTPr Conjugated Organic Polymer: Insights From Grand‐Canonical Density Functional Theory
11天前
已完结
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