A detailed understanding of the mechanism of electrochemical reduction of CO2 to form hydrocarbons can help design improved catalysts for this important reaction. Density functional theory calculations were used here to model the various elementary steps in this reaction on transition metal surfaces, in particular Cu(111) and Pt(111). The minimum energy paths for sequential protonation by eithe...

Based on first-principles calculations, we reveal that in the photocatalytic oxygen evolution reaction (OER) at the TiO2/water interface, the formation of an O-O bond always involves the anti-bonding σ2p* state elevated from the valence band into the conduction band of TiO2 regardless of a detailed reaction pathway. The role of photoholes is to deplete this anti-bonding state once it emerges in...

Since the rechargeable Li-ion battery was invented in early 1990s, its performance has evolved continually and batteries are now installed most mobile devices. In these batteries, graphite is used as a negative electrode material. However, detailed reaction mechanism between Li remains unclear. Here we apply synchrotron X-ray diffraction, 7 Li-nuclear magnetic resonance Raman spectroscopy to op...

Density functional theory calculations have been performed to investigate the detailed mechanism of the carbonyl hydrogenation catalyzed by the first well-defined bifunctional iron catalyst. The catalytic reaction proceeds by hydrogen transfer and dihydrogen activation. The hydrogen transfer reaction occurs via the bifunctional mechanism in which the two hydrogen atoms attached on the Fe and O ...

Endonuclease IV belongs to a class of important apurinic/apyrimidinic endonucleases involved in DNA repair. Although a structure-based mechanistic hypothesis has been put forth for this enzyme, the detailed catalytic mechanism has remained unknown. Using thermodynamic integration in the context of ab initio quantum mechanics/molecular mechanics molecular dynamics, we examined certain aspects of...

The effect of ball milling on kinetics of the thermite reaction of 3Fe2O3 + 8Al powder mixture to synthesizeFe3Al-Al2O3 nanocomposite was investigated using differential thermal analysis. A model-free methodwas applied to the non-isothermal differential calorimetry (DSC) data to evaluate the reaction kineticsaccording to the Starink method. The activation energy of the thermit...

The reactions within a recently introduced NO2-sensitive polymeric membrane based on aquacyanocobalt(III)-cobyrinate are described. The detailed reaction mechanism was investigated in three ways: using UV/VIS-spectroscopy, determining the reaction products and investigating the influence of other gases. It could be shown that the membrane's high sensitivity and selectivity derives from the rema...

Ab-initio full-potential linearized augmented plane wave (FLAPW) calculations have been used to study the influence of the interface morphology and, notably, of the exchange reaction on the electronic properties of Al/GaN (100) interfaces. Although the detailed mechanism is not understood, the exchange reaction has been purported to influence the Schottky barrier height as a result of the forma...

Density functional theory calculations reveal a complete reaction mechanism with detailed energy profiles and transition state structures for the dehydrogenation of formic acid catalyzed by an iron complex, [P(CH2CH2PPh2)3FeH](+). In the cationic reaction pathway, a β-hydride elimination process is confirmed to be the rate-determining step in this catalytic reaction. A potential reaction pathwa...