NDLI: Screening out unfeasible hypothetical zeolite structures via the closest non-adjacent O⋯O pairs

Content Provider	Royal Society of Chemistry (RSC)
Author	Li, Lin Lu, Junran Cao, Hongxiao Yu, Jihong Li, Yi
Copyright Year	2017
Abstract	To boost function-led discovery of new zeolites with desired pores and properties, millions of hypothetical zeolite structures have been predicted via various computational approaches. It is now well accepted that most of these predicted structures are experimentally unrealisable under conventional synthetic conditions. Many structure evaluation criteria have been proposed to screen out unfeasible structures, among which the framework density–framework energy correlation criterion and the local interatomic distances criteria are the most frequently used. However, many hypothetical structures passing these criteria have been found unfeasible because of the existence of highly distorted framework rings. Here, we propose a new set of structure evaluation criteria to screen out such unfeasible structures. After optimising all existing zeolite structures as silica polymorphs, we find that the closest non-adjacent O⋯O distances in existing zeolite rings generally show a normal distribution. By comparing the closest non-adjacent O⋯O distances between existing and hypothetical zeolite structures, we are able to screen out many unfeasible hypothetical zeolite structures with distorted rings that are deemed feasible according to previous structure evaluation methods.
Starting Page	1276
Ending Page	1280
Page Count	5
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	2
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp06217b
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Normal distribution Granulocyte Zeolite Silicon dioxide
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Investigation of the surface structure of zeolite A

Dependence of the reactivity of alkyl-doped silicon dioxide layers on the character of Si-O-Si bonding

A molecular dynamics study of the interaction of water with the external surface of silicalite-1

T–O–T skeletal vibration in CuZSM-5 zeolite: IR study and quantum chemical modeling

F and O radicals and ion energy distribution in etching of silicon via hole in a weakly-magnetized, inductively-coupled SF$_{6}$/O$_{2}$ plasma

From normal to anomalous diffusion in comb-like structures in three dimensions

Some thoughts on the solubility of carbon dioxide and silicon dioxide in water

Hexagonite: A Hypothetical Organic Zeolite

Zeolite-catalyzed simple synthesis of isochromans via the oxa-Pictet–Spengler reaction

Screening out unfeasible hypothetical zeolite structures via the closest non-adjacent O⋯O pairs

Similar Documents

Investigation of the surface structure of zeolite A

Dependence of the reactivity of alkyl-doped silicon dioxide layers on the character of Si-O-Si bonding

A molecular dynamics study of the interaction of water with the external surface of silicalite-1

T–O–T skeletal vibration in CuZSM-5 zeolite: IR study and quantum chemical modeling

F and O radicals and ion energy distribution in etching of silicon via hole in a weakly-magnetized, inductively-coupled SF$_{6}$/O$_{2}$ plasma

From normal to anomalous diffusion in comb-like structures in three dimensions

Some thoughts on the solubility of carbon dioxide and silicon dioxide in water

Hexagonite: A Hypothetical Organic Zeolite

Zeolite-catalyzed simple synthesis of isochromans via the oxa-Pictet–Spengler reaction

Screening out unfeasible hypothetical zeolite structures via the closest non-adjacent O⋯O pairs