Document Detail

A study of gas phase and surface formaldehyde polymerisation from first principles.
MedLine Citation:
PMID:  22120537     Owner:  NLM     Status:  Publisher    
First principles computational studies have been carried out on the gas phase and surface polymerisation of formaldehyde. Any gas phase polymerisation in dark conditions is shown to occur by way of neutral species, as opposed to earlier suggestions that a charged species may be involved. The resulting paraformaldehyde chains are shown to be stable only when fully bonded at both chain ends, as opposed to some of the earlier suggested mechanisms. Polymerisation is shown to be thermodynamically favourable in the gas phase, but kinetically limited. Derived rate constants are insufficient to account for experimental results, in agreement with prior studies suggesting that gas phase polymerisation actually occurs on surfaces rather than directly in the gas phase. The TiO(2) (110) surface is employed as a model surface to study formaldehyde adsorption and possible polymerisation mechanisms. Formaldehyde monomers are shown to weakly bind by way of coordinate bonding through the carbonyl group to surface Ti. A particularly strong dimerisation configuration is also found where the two ends of paraformaldehyde are terminated by a surface Ti and surface O, consistent with the earlier observation that paraformaldehyde chains are only stable when saturated at both ends.
Philip R McGill; Tilo Söhnel
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-11-25
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  -     Publication Date:  2011 Nov 
Date Detail:
Created Date:  2011-11-28     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Department of Chemistry, University of Auckland, Private Bag 92019, Auckland, New Zealand.
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