Vladimir Shapovalov

University of California, Berkeley

Projects

A Periodic Density Functional Study of VOx Clusters Supported on the Defected Anatase TiO2 (101) Surface

Lead Institution

University of California, Berkeley

Principal Investigator

Alexis Bell

Project type

Exploratory Research

In order to model the chemical reactions catalyzed by supported vanadia, a model needs to be constructed. The defective anatase (101) surface will be modeled by a periodic slab. We have identified at…

Theoretical Study of the Structure and Reactivity of Vanadia Supported on Defected Anatase TiO2 Surface

Lead Institution

University of California, Berkeley

Principal Investigator

Alexis Bell

Project type

Large-Scale EMSL Research

Modeling of reactions catalyzed by supported vanadia is attracting a lot of attention worldwide. The vanadia models used for such research are built on a number of assumptions about its structure and…