Expired Project

Surface Reactions at Metal Oxides from Hybrid Density Functional Theory

Project details

Project title: Surface Reactions at Metal Oxides from Hybrid Density Functional Theory
Project code: tiche023b
Project class: B

Start date: Sunday 1 August 2010
End date: Tuesday 31 July 2012

Full National Service

National Capability Service

People

Project PI: Dr. Michael Nolan
Number of users: 2-5
Registered users: 4

Resulting publications

• Charge Compensation and Ce3+ Formation in Trivalent Doping of the CeO2(110) Surface: The Key Role of Dopant Ionic Radius
• Enhanced Oxygen Vacancy Formation on Ceria (111) and (110) Surfaces Doped With Divalent Cations
• Charge compensation in trivalent cation doped bulk rutile TiO2
• On the interaction of Mg with the (111) and (110) surfaces of ceria
• Charge transfer and formation of reduced Ce3+ upon adsorption of metal atoms at the ceria (110) surface

Allocated resources