The interaction of water molecules and lithium-montmorillonite (Li-MMT) is theoretically investigated using density functional theory (DFT) based first principles calculation. The mechanism of water… (More)

The dissociation of SO(2) on Cu(100) and the diffusion of the co-adsorbed decomposition products S and O were investigated using density functional theory-based calculations. Two dissociation… (More)

We study the adsorption and the dissociation of O2 molecules on the active sites of a boron-doped pyrolyzed Fe-N-C catalyst using density functional theory. Initially, we determine the possible… (More)