[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
INSPIRE Fellow
PhD Research Scholar
Roll No:146152006
Centre for the Environment
Indian Institute of Technology Guwahati
Assam, India
Cell- +91 9937164777


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