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.


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
    License of PrediBondTM entitles the user to use the patented algorithm [4]