2003
DOI: 10.1063/1.1565321
|View full text |Cite
|
Sign up to set email alerts
|

Defect sites at the (001) surface of mordenite: An ab initio study

Abstract: The mechanisms and energetics of the formation of various defects upon dehydration of the surface of pure-siliceous and Al-monosubstituted mordenite are investigated using a periodic ab initio density functional theory technique. An energetically favorable defect at the pure-siliceous surface is a strained two-membered Si–O ring (2MR) formed via elimination of a water molecule from a pair of neighboring terminal silanol groups. Assuming the formation of two-membered rings, the dehydration-energy of the (001) s… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1
1
1

Citation Types

4
28
0

Year Published

2004
2004
2021
2021

Publication Types

Select...
7

Relationship

2
5

Authors

Journals

citations
Cited by 22 publications
(32 citation statements)
references
References 38 publications
(23 reference statements)
4
28
0
Order By: Relevance
“…Notably, in the course of the simulation of a surface dehydration reaction, Bucko et al. found one possible Al−(H 2 O) surface species, which they consider as transient, and the water molecule is considered to be desorbed in the next step. This is precisely the type of dehydration reaction that we consider in the next section.…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…Notably, in the course of the simulation of a surface dehydration reaction, Bucko et al. found one possible Al−(H 2 O) surface species, which they consider as transient, and the water molecule is considered to be desorbed in the next step. This is precisely the type of dehydration reaction that we consider in the next section.…”
Section: Resultsmentioning
confidence: 99%
“…Bucko et al. undertook the most careful study in this area so far and reported a periodic DFT study of the acid sites at the external surface of mordenite . They show that the surface is almost not reconstructed as compared to the bulk of mordenite, even if some strained structures (such as two‐membered rings and three‐coordinate Al atoms that are able to bind ammonia strongly) can be formed upon dehydration.…”
Section: Introductionmentioning
confidence: 99%
“…Theoretical and experimental studies have confirmed the existence of rings containing two SiO units ͑two-rings͒ on the surfaces of, and rings containing three SiO units ͑three-rings͒ on and within reconstructed and dehydroxylated crystalline silicas, [1][2][3] thin films. 4,5 silica glasses 3,[6][7][8] and silica nanoparticles.…”
Section: Introductionmentioning
confidence: 88%
“…42 We have found that a defect with a two-membered silica ring, a defect with a threefold coordinated Al atom, and a defect with two-membered ring containing a BA site ͑see Fig. 42 We have found that a defect with a two-membered silica ring, a defect with a threefold coordinated Al atom, and a defect with two-membered ring containing a BA site ͑see Fig.…”
Section: Active Sitesmentioning
confidence: 94%