NDLI: A Density Functional Theory Study of NO Reduction by C3H8 Aided Selective Catalytic Reduction Method

Content Provider	Springer Nature Link
Author	Tezsevin, Ilker Onay, Deniz Fellah, Mehmet Ferdi Onal, Isik
Copyright Year	2015
Abstract	In this theoretical work sequential adsorption of H2 and O2 on a Ag 7 + cluster surface is first studied and Ag 7 + H2O2 cluster co-complex thereby obtained is used for the NO reduction process. This cationic charged silver nano cluster simulates small Ag crystals experimentally detected on γ-Al2O3 support. For NO reduction, three different mechanisms and intermediate steps of these mechanisms reported in experimental literature are examined. Energy profiles, activation barriers and transition states of the reaction steps involved are studied. Some intermediate steps turned out to have high activation barriers. Hence a combined mechanism selected from the favorable steps found in these three mechanisms is proposed. By using this combined mechanism, reduction of NO to N2 is achieved.
Starting Page	964
Ending Page	970
Page Count	7
File Format	PDF
ISSN	1011372X
Journal	Catalysis Letters
Volume Number	145
Issue Number	3
e-ISSN	1572879X
Language	English
Publisher	Springer US
Publisher Date	2015-01-09
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	DFT HC-SCR Ag catalyst Nano cluster Support effect NO Catalysis Industrial Chemistry/Chemical Engineering Organometallic Chemistry Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry Catalysis

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

A Density Functional Theory Study of NO Reduction by C3H8 Aided Selective Catalytic Reduction Method