[ADF-LIST] How to insert catalyst (Ni/Pd molecule) in ReaxFF simulation

Papu Kumar Naik papu.naik at iitg.ernet.in
Fri Oct 27 06:16:44 CEST 2017

Respected Sir,
              I am trying to add some catalyst molecule in the reaction
system. Actually I want to insert pure Nickel/Palladium
catalyst to my reaction condition at 3000K with the suitable
force field. But while adding pure Ni/Pd molecule to the
system, it showing error as there is no bonding between Ni-N
molecule and the reaction terminate. Please suggest some
technique for catalyst, Also as reaction goes on the
catalyst remain nonreactive but accelerate the reaction
system. Thank you.

Best Regards,
Papu Kumar Naik
PhD Research Scholar
Roll No:146152006
Centre for the Environment
Indian Institute of Technology Guwahati
Assam, India
Cell- +91 9937164777

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