Title

C-H bond cleavage in saturated hydrocarbons catalyzed by the diatomic clusters of Group 8B transition metal elements: A B3LYP theoretical study

Presenter Information

Ben Livingston

Document Type

Oral Presentation

Location

SURC 201

Start Date

17-5-2012

End Date

17-5-2012

Abstract

The dehydrogenation of methane, catalyzed by the diatomic clusters of transition metal elements in group 8B, was studied using the B3LYP density functional theory. We found that Rh2 had an exceptional catalytic ability, where the insertion of Rh2 into a C-H bond of methane was essentially barrierless. The formation of the complex between Rh2 and methane released enough energy to overcome the barrier of the insertion reaction. Ir2, Pt2, and Pd2 were found to have larger energy barriers of 12, 40, and 82 kJ/mol, respectively. With one electron being removed, the positively charged diatomic clusters of Rh, Ir, Pt, and Pd can all break the C-H bond of methane without overcoming any barrier due to the strong charge-induced dipole interaction between the cluster and methane. The studies on the catalytic behaviors of the aforementioned transition metal clusters towards ethane and propane are currently in progress. Our results indicate that the nanoclusters of Rh, Ir, Pt, and Pd can effectively activate the C-H bonds of alkanes and thereby reduce the energy cost in the industrial processes of converting alkanes to alkenes.

Faculty Mentor(s)

Yingbin Ge

Additional Mentoring Department

Chemistry

This document is currently not available here.

Share

COinS
 
May 17th, 2:40 PM May 17th, 3:00 PM

C-H bond cleavage in saturated hydrocarbons catalyzed by the diatomic clusters of Group 8B transition metal elements: A B3LYP theoretical study

SURC 201

The dehydrogenation of methane, catalyzed by the diatomic clusters of transition metal elements in group 8B, was studied using the B3LYP density functional theory. We found that Rh2 had an exceptional catalytic ability, where the insertion of Rh2 into a C-H bond of methane was essentially barrierless. The formation of the complex between Rh2 and methane released enough energy to overcome the barrier of the insertion reaction. Ir2, Pt2, and Pd2 were found to have larger energy barriers of 12, 40, and 82 kJ/mol, respectively. With one electron being removed, the positively charged diatomic clusters of Rh, Ir, Pt, and Pd can all break the C-H bond of methane without overcoming any barrier due to the strong charge-induced dipole interaction between the cluster and methane. The studies on the catalytic behaviors of the aforementioned transition metal clusters towards ethane and propane are currently in progress. Our results indicate that the nanoclusters of Rh, Ir, Pt, and Pd can effectively activate the C-H bonds of alkanes and thereby reduce the energy cost in the industrial processes of converting alkanes to alkenes.