Trends in Green Chemistry Open Access

Designing green catalysts using earth-abundant metals: solving the how-to and why questions using quantum chemistry approaches

Joint Event: 5^th International Conference on Green Chemistry and Technology & 6^th International Conference on Environmental Chemistry and Engineering

July 24-26, 2017 Rome, Italy

Dequan Xiao

University of New Haven, USA

Posters & Accepted Abstracts: Trends in Green chem

Abstract:

It is a general challenge to design highly active or selective green catalysts using earth-abundant metals. We demonstrated an effective computational approach to deterministically search for optimal binding sites on Cu (100) surface (for catalytic hydrogenation) through the doping of Fe and/or Zn using the inverse molecular design methods. A stable Zn-doped Cu (100) surface was found with optimal binding affinity to H-atoms. We understood the electronic structure cause of the optimal binding sites using orbital-specific binding energy analysis, a new quantum chemistry analysis method here. Overall, we found that the Zn atomic orbitals show less participation in the binding event of H-atoms than the Cu atomic orbitals. In particular, compared to the 3d-orbitals of surface Cu atoms, the 3d-orbitals of surface Zn-atoms show less binding energy contribution and participation, and are much less influenced by the electronic couplings of the media Cu atoms. Our study provides valuable green chemistry insights for the design of green catalysts using earth-abundant metals. Our designed Cu-based earth-abundant alloys may be used for important catalytic hydrogenation applications such as lignin degradation or CO2 transformation.

Biography :

Email: DXiao@newhaven.edu