NDLI: CO Oxidation on Pd(100) Versus PdO(101)- $$(\sqrt{5}\times \sqrt{5})R27^{\circ}$$ : First-Principles Kinetic Phase Diagrams and Bistability Conditions

Content Provider	Springer Nature Link
Author	Hoffmann, Max J. Reuter, Karsten
Copyright Year	2013
Abstract	We present first-principles kinetic Monte Carlo (1p-kMC) simulations addressing the CO oxidation reaction at Pd(100) for gas-phase conditions ranging from ultra-high vacuum to ambient pressures and elevated temperatures. For the latter technologically relevant regime there is a long-standing debate regarding the nature of the active surface. The pristine metallic surface, an ultra-thin $$(\sqrt{5}\times \sqrt{5})R27^{\circ}$$ PdO(101) surface oxide, and thicker oxide layers have each been suggested as the active state. We investigate these hypotheses with 1p-kMC simulations focusing on either the Pd(100) surface or the PdO(101) surface oxide and intriguingly obtain a range of (T, p)-conditions where both terminations appear metastable. The predicted bistability regime nicely ties in with oscillatory behavior reported experimentally by Hendriksen et al. (Catal Today 105:234, 2005). Within this regime we find that both surface terminations exhibit very similar intrinsic reactivity, which puts doubts on attempts to assign the catalytic function to just one active state.
Starting Page	159
Ending Page	170
Page Count	12
File Format	PDF
ISSN	10225528
Journal	Topics in Catalysis
Volume Number	57
Issue Number	1-4
e-ISSN	15729028
Language	English
Publisher	Springer US
Publisher Date	2013-10-23
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	First-principles kinetic Monte Carlo Bistability CO oxidation catalysis Density-functional theory In situ characterization Catalysis Physical Chemistry Pharmacy Industrial Chemistry/Chemical Engineering Characterization and Evaluation of Materials
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

CO oxidation on Pd(100) vs. PdO(sqrt5xsqrt5)R27^o: First-Principles Kinetic Phase Diagrams and Bistability Conditions

Synergistic Inhibition of Oxide Formation in Oxidation Catalysis: A First-Principles Kinetic Monte Carlo Study of NO + CO Oxidation at Pd(100)

Deactivation of Cu$_{2}$O(100) by CO Poisoning

Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies

CO oxidation on Pd(100) at technologically relevant pressure conditions: A first-principles kinetic Monte Carlo study

Influence of Sulfur Poisoning on CO Adsorption on Pd(100)

CO Oxidation on Pd ( 111 ) : A First-Principles-Based Kinetic Monte Carlo Study

Study of the low-temperature reaction between CO and O$_{2}$ over Pd and Pt surfaces

CO Oxidation on Pd(100) Versus PdO(101)- $$(\sqrt{5}\times \sqrt{5})R27^{\circ}$$ : First-Principles Kinetic Phase Diagrams and Bistability Conditions

Similar Documents

CO oxidation on Pd(100) vs. PdO(sqrt5xsqrt5)R27^o: First-Principles Kinetic Phase Diagrams and Bistability Conditions

Synergistic Inhibition of Oxide Formation in Oxidation Catalysis: A First-Principles Kinetic Monte Carlo Study of NO + CO Oxidation at Pd(100)

Deactivation of Cu$_{2}$O(100) by CO Poisoning

Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies

CO oxidation on Pd(100) at technologically relevant pressure conditions: A first-principles kinetic Monte Carlo study

Influence of Sulfur Poisoning on CO Adsorption on Pd(100)

CO Oxidation on Pd ( 111 ) : A First-Principles-Based Kinetic Monte Carlo Study

Study of the low-temperature reaction between CO and O$_{2}$ over Pd and Pt surfaces

CO Oxidation on Pd(100) Versus PdO(101)- $$(\sqrt{5}\times \sqrt{5})R27^{\circ}$$ : First-Principles Kinetic Phase Diagrams and Bistability Conditions