ReaxFF reactive molecular dynamics simulation of the hydration of Cu-SSZ-13 zeolite and the formation of Cu dimers

Journal of Physical Chemistry C

Volumn 119, Issue 12, 2015, Pages 6678-6686

  Psofogiannakis, George M ^a   McCleerey, John F ^b   Jaramillo, Eugenio ^b   Van Duin, Adri C T ^a  

^a The Pennsylvania State University   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYTIC OXIDATION; COPPER; DIMERS; HYDRATION; POSITIVE IONS; SELECTIVE CATALYTIC REDUCTION; ZEOLITES;

AL CONTENT; FORCE FIELDS; MOLECULAR DYNAMICS SIMULATIONS; NO OXIDATION; REACTIVE MOLECULAR DYNAMICS; ZEOLITE PORES;

MOLECULAR DYNAMICS;

EID: 84925950105     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b00699     Document Type: Article

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