A Comparative DFT Study on Process Control Agents in the Mechanochemical Synthesis of PbTe.

A process control agent is an organic additive used to regulate the balance between fracturing and mechanical kneading, which control the size of the as-milled particles. Tributyl phosphate (TBP) is evaluated to act as surface modifier of PbTe, and it is compared with the results obtained using formaldehyde (CHO). In order to elucidate the nature of the interaction between TBP and the PbTe surface, global and local descriptors were calculated via the density functional theory.

CO Adsorption on PtCu Sub-Nanoclusters Deposited on Pyridinic N-Doped Graphene: A DFT Investigation.

To reduce the CO concentration in the atmosphere, its conversion to different value-added chemicals plays a very important role. Nevertheless, the stable nature of this molecule limits its conversion. Therefore, the design of highly efficient and selective catalysts for the conversion of CO to value-added chemicals is required.