In view of intense current interest in silicon—oxygen double bonds, the singlet potential energy surface of H 2SiO has been explored through ab initio calculations, which is found to differ significantly from the H 2CO potential energy surface. Also examined are the effects of fluorine ...
This work was supported in part by the Toyota Research Institute through the Accelerated Materials Design and Discovery programme and the Skoltech-MIT Center for Electrochemical Energy. We thank Professor Zhong-Qun Tian from Xiamen University for fruitful discussion. This work used the Extreme Science...
These findings suggest that protected heme model compounds might react according to a double energy-barrier scheme. In contrast, the reaction of an unprotected porphyrin can be described by a single energy barrier. 展开 关键词: Biophysics Iron Porphyrins Ligand Binding Laser Flash Photolysis Sequential...
The DFT calculations showed that the dBO-PAHs had similar lowest unoccupied molecular orbital (LUMO) levels to their corresponding carbon analogs; however, they possessed remarkably stabilized highest occupied molecular orbitals (HOMOs), resulting in significantly large HOMO–LUMO energy gaps (Eg), this...
Singlet and triplet potential energy surfaces for the reactions of oxygen atoms (3P and 1D) with CF3CN have been studied computationally to evaluate the reaction mechanisms, possible products, and rate constants. On the triplet surface, six kinds of pathway are revealed, namely: direct fluorine ...
The (−HNCH−CHCH−NH−B−)O borocycle is predicted to be planar (C2v symmetry), and it is 30 kcal/mol lower in energy than any of the (acyclic) HNCH−CHCH−NH−BO conformers; the boron−oxygen bond in this borocycle has significant double bond character, a bonding ...
In particular, Fe, with nearly optimal O∗ binding energy, exhibits the lowest overpotential of 181 mV to reach 50 mA cm−2. In the case of CoFe codoping, Co alters the electronic states of Fe, which weakens the Fe-OOH bond and slightly increases the overpotential. Based on the ...
activation energy of ordering transition, number of defects and maximal specific heat capacity with absorbed dose is explained in terms of separated crosslinking processes, fast on the lamellae surfaces and slow in the crystal core at double bond site that is evident for absorbed dose greater than...
Correction to adsorbate energy that contains O–O bond: As the GGA calculations overestimate the binding energy of oxygen molecule, a standard O2-overbinding correction (0.33 eV/O2 from the work of Lee et al.17) is applied for the DFT-energy of O2, and surface adsorbates that retain an...
Oxygen evolution reaction (OER) plays a key role in many renewable energy technologies such as water splitting and metal-air batteries. Metal-organic frameworks (MOFs) are appealing to design efficient OER electrocatalysts, however, their intrinsic poor