DEPARTMENT OF CHEMISTRY

CHEMISTRY 601

THEORETICAL SECTION

SPEAKER:            Xingchen Liu, PhD Candidate.

DATE:                     Thursday, November 24, 2011.

TIME:                      3:00 pm

PLACE:                  SB 324

TITLE:                    “Toward rational design of heterogeneous catalyst using computational methods”

ABSTRACT:

The thermodynamics and kinetics of some heterogeneous catalytic reactions can now be described using First-principle calculations. However, predictability is required for the design of catalysts with high reactivity, selectivity and durability for heterogeneous catalytic reactions, besides providing insight into the reaction mechanism. In the presentation, a few examples about rational design of heterogeneous catalyst using computational methods will be discussed.