NDLI: A DFT study of associative and dissociative chemical adsorption of DMMP onto SnO$

Content Provider	Springer Nature Link
Author	Housaindokht, Mohammad Reza Zamand, Nasser
Copyright Year	2014
Abstract	Density functional theory has been applied to a computational study of associative and dissociative adsorption of dimethyl methylphosphonate (DMMP) on SnO$_{2}$ (cassiterite). Rutile SnO$_{2}$(110) surface, free of defects and of OH, has been modeled using free-standing nano-cluster with unsaturated edge atoms terminated with hydrogen. Associative (molecular) adsorption occurs via the formation of a Sn$_{5c}$···O=P dative bond along with a very strong interaction between the adjacent Sn$_{5c}$ site and the methoxy O atom of the adsorbate. C–H···O hydrogen bonds between CH$_{3}$ groups and surface O atoms also contribute. Associative adsorption of DMMP on SnO$_{2}$(110) has been compared to TiO$_{2}$(110). Two hypothetically possible products have been considered for the first step in dissociative adsorption of DMMP on the adsorbent. Dissociative adsorption of DMMP on the SnO$_{2}$(110) surface shows formation of two dative bonds via O atoms of the O–P=O (bridge) and formation of a bidentate structure. The key requirement for the dissociative adsorption is the availability of pairs of under-coordinated metal cations and surface base sites (oxygen). Thus, the coordination environment of the surface cations and anions is the critical surface characteristics for describing surface reactions of Lewis and Brønsted acids.
Starting Page	87
Ending Page	96
Page Count	10
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	26
Issue Number	1
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2014-07-11
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	DMMP SnO$_{2}$(110) Adsorption DFT Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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