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Mechanism for Solid-State Ion-Exchange of Cu+ into Zeolites

Lin Chen (Institutionen för fysik, Kemisk fysik (Chalmers)) ; Jonas Jansson ; Magnus Skoglundh (Institutionen för kemi och kemiteknik, Teknisk ytkemi ; Kompetenscentrum katalys (KCK)) ; Henrik Grönbeck (Institutionen för fysik, Kemisk fysik (Chalmers) ; Kompetenscentrum katalys (KCK))
Journal of Physical Chemistry C (1932-7447). Vol. 120 (2016), 51, p. 29182-29189.
[Artikel, refereegranskad vetenskaplig]

Density functional theory calculations are used to investigate solid-state ion-exchange of copper into zeolites. In particular, the energetic conditions for functionalization of Chabazite (CHA) with copper ions from Cu2O(111) via formation of Cu(NH3)2+ is explored. It is found that the diamine complexes form easily on Cu2O(111) and diffuse with low barriers over the surface and in the CHA framework. The charge neutrality of the systems is maintained via counter diffusion of H+ in the form of NH4+ from the zeolite to the Cu2O surface where water can be formed. The efficient solvation of Cu+ and H+ by ammonia renders the ion-exchange process exothermic. The present results highlight the dynamic character of the Cu-ion sites and provide means to understand zeolite functionalization.

Denna post skapades 2016-12-13. Senast ändrad 2017-09-14.
CPL Pubid: 246072


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