Predibond™

The result of a collaborative effort between the IFP Energies nouvelles, formerly French Petroleum Institute and Materials Design®: It uses a patented approach to screen and rank a range of materials according to their binding strength with specific target atoms.

Predibond™

Proven in screening of catalysts for hydrodesulfurization of fuel feedstock.

The approach is more generally applicable to any question where bonding strength of a material to specific elements plays a decisive role: catalytic activity versus bond strength computed with PrediBond™ reveals a volcano-curve correlation: Combining MoS₂ and Ni₃S₂ leads to optimal activity.

Results from PrediBondTM

  • Spreadsheet with system name, composition, and computed parameters for a list of candidate materials
  • Ranking of candidate materials according to bond strength
  • Simple export of MedeA® spreadsheet to Excel

Computational characteristics

  • Choice of computational program (e.g. VASP 4.6 or VASP 5.2)
  • Choice of target atoms
  • Combinatorial creation of possibility candidates
    Automatic and consistent setting of computational parameters across the entire set of systems

Required MedeA® modules

  • Core MedeA® environment
  • MedeA VASP 4.6 or 5.2
  • JobServer and TaskServers
    Note
    License of PrediBondTM entitles the user to use the patented algorithm [4]