Theoretical estimation of the activation energy of electrochemical reactions is of critical importance but remains challenging. In this work, we address the usage of an implicit solvation model for de
A series of crystalline, stable Metal (Metal = Zn, Cu, Ni, Co, Fe, and Mn)-Salen covalent organic framework (COF)EDA complex are prepared to continuously tune the band structure of Metal-Salen COFEDA,
Rh-hydride phases were believed to be key causes of the exceptional catalytic ability of Rh catalysts under H2 reductive conditions. Here, we utilize the large-scale machine-learning-based global opti
Interaction of a diiron thiolate-bridged complex, [Cp*Fe(μ-η2:η4-bdt)FeCp*] (1) (Cp* = η5-C5Me5; bdt = benzene-1,2-dithiolate) with a proton gives an FeIIIFeIII hydride bridged complex, [Cp*Fe(μ-bd
Hydrogen (H2) is a clean fuel that can potentially store renewable energy and overcome some of the environmental problems that arise from fossil-fuel consumption. One attractive approach is to produce
