Promoting O2 activation on noble metal surfaces

We established a chemical modification strategy to search for a substitute of platinum toward O2 activation. Achieving this required an understanding of the chemical bonding interactions along the corresponding reaction pathway. Using recently developed chemical bonding analysis schemes, we found that the transition state of O2 dissociation on Pt(111) is stabilized by electrostatic interactions and the bonding interaction between the two oxygen atoms. This paves the way for tuning the O2 activation barrier by replacing a surface atom with a less electronegative transition metal atom. We considered substituted Pd(111), Ag(111), and Au(111) surfaces and suggest some potential candidates for further screening by experimentalists.