Rather than performing expensive catalyst manipulations, doping the support of deposited catalysts is a cheap and easy avenue to improve catalytic activity. Surprisingly, as of today little has been done to advance this field of research. We present theoretical simulations based on DFT of a MoS2 catalyst supported on phosphorus-doped ?-alumina. The lowest energy structure of a defective spinal ?-alumina bulk was used in creating a 160 atom bulk supercell. From this structure, three surfaces were generated cutting along the [100], [010], and [111] planes. The resulting surfaces provide a realistic model of alumina's surface properties. Surface doping was achieved by replacing selected tetrahedrally coordinated aluminum atoms with phosphorus. Our simulations shed light on surface morphology and stability as a function of dopant concentration. We show that the phosphorus is always in the 3+ oxidation state. Thus, with lone pairs available on the phosphorus atoms, a more electron rich ?-alumina support is engineered. Implications for hydrodesulfurization of oil will be discussed.

Doping supports to enhance catalytic activity: MoS<sub>2</sub> on phosphorus-doped ?-alumina

248th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Doping supports to enhance catalytic activity: MoS2 on phosphorus-doped ?-alumina

Doping supports to enhance catalytic activity: MoS₂ on phosphorus-doped ?-alumina