Investigating Electronic, Optical, and Phononic Properties of Bulk γ-MON and β-MON (M = Hf and Zr) Insulators Using Density Functional Theory.

Hafnium and zirconium oxynitrides have similar properties, yet a consolidated investigation of their intrinsic properties has not been carried out. In this paper, we perform first-principles density functional theory calculations of γ- and β-phase hafnium and zirconium oxynitrides, which show that the γ-MON (M = Hf and Zr) is an indirect band-gap ( ) insulator, while the β-MON has a "pseudo-direct" type of . β-phase has higher than γ-phase, with concomitant disappearance of the conduction band tail.

Simultaneous FeO Nanoparticle Formation and Catalyst-Driven Hydrothermal Cellulose Degradation.

Breakdown and utilization of cellulose are critical for the bioenergy sector; however, current cellulose-to-energy conversion schemes often consume large quantities of unrecoverable chemicals, or are expensive, due to the need for enzymes or high temperatures. In this paper, we demonstrate a new method for converting cellulose into soluble compounds using a mixture of Fe and Fe as catalytic centers for the breakdown, yielding FeO nanoparticles during the hydrothermal process. Iron precursors transformed more than 61% of microcrystalline cellulose into solutes, with the composition of the solute changing with the initial Fe concentration.