CO vs. CH4 oxidation over the

Slides:

Advertisements

Similar presentations

Calculations from Balanced Equations

Advertisements

Heterogeneous Catalysis & Solid State Physics Dohyung Kim May 2, 2013 Physics 141A.

The Basics Balancing Equations. The Reaction Burning METHANE or any hydrocarbon gives WATER and CARBON DIOXIDE Burning METHANE or any hydrocarbon gives.

B3LYP study on the lowest energy Pt clusters and their reactivity towards small alkanes T. Cameron Shore, Drake Mith, and Yingbin Ge* Department of Chemistry,

U NIT 8: M EASUREMENTS AND C ALCULATIONS IN CHEMISTRY – S TOICHIOMETRY II Dr. Chin Chu Chemistry River Dell High School.

Lecture 109/21/05. Mass reactant Stoichiometric factor Moles reactant Moles product Mass product Stoichiometric Calculations.

ENDOTHERMIC AND EXOTHERMIC REACTIONS. EXOTHERMIC REACTIONS Chemical Reactions that RELEASE heat with the products. You may see an exothermic reaction.

1 Li Xiao and Lichang Wang Department of Chemistry & Biochemistry Southern Illinois University Carbondale The Structure Effect of Pt Clusters on the Vibrational.

Types of Chemical Reactions. Synthesis Reaction: Magnesium + Oxygen.

Reactions in Chemistry The Basics of Chemical Equations.

Chemical Reactions Equations. Chemical Equations and Reactions Law of conservation of mass – during a chemical reaction, the total mass of the reacting.

Reaction rate How quickly or slowly reactants are turned into products is called the reaction rate.

Topic 8 – Reaction Rate Science 9 - Chemistry. Chemical Reactions involving oxygen 1. COMBUSTION - oxygen reacts with a substance to from a new substance.

Types of Chemical Reactions Notes

Adapted from powerpoint created by Lance Hammell.

Unit 9 - Chemical Reactions

ChE 553 Lecture 29 Catalysis By Metals 1. Objective Apply what we have learned to reactions on metal surfaces 2.

Begin. Chapter 8 Chemical Equations and Reactions.

Types of Reactions. The Six Different Types of Reactions Synthesis Reaction Decomposition Reaction Single Replacement Reaction Double Replacement Reaction.

Stoichiometry Chemical Quantities Chapter 9. What is stoichiometry? stoichiometry- method of determining the amounts of reactants needed to create a certain.

Mechanisms Of Surface Reactions

Chemistry Notes 11/17 Introduction to Chemical Equations.

Basic Chemistry Copyright © 2011 Pearson Education, Inc. 1 Chapter 9 Chemical Quantities in Reactions 9.5 Energy in Chemical Reactions Cold packs use an.

Atomic Modifications and Doping of Metal Oxides for Commercially Significant Partial Oxidation J. Gleaves and G. Yablonski Heterogeneous Kinetics and Particle.

Calculating reacting masses What mass of iron could be produced from 80g of iron oxide? Fe 2 O 3 + 3CO  2Fe + 3CO 2 (56x2)+(16x3)  2x

GRAIN ELEVATOR MODEL DIAGRAM Paint can Candle Funnel Lycopodium Tubing Air source.

Describe how atoms cannot be created or destroyed in a chemical reaction Balance symbol equations Outcomes State a definition of a chemical reaction in.

Finding and Using Molar Ratios The coefficients in a balanced chemical equation can be used to determine the relative number of molecules, formula units,

ΜΕΤΑΣΥΛΛΕΚΤΙΚΗ ΦΥΣΙΟΛΟΓΙΑ ΕΡΓΑΣΤΗΡΙΟ 3. Μετασυλλεκτική Εργ3-Λιοσάτου Γ.2 ΒΙΟΛΟΓΙΚΟΙ ΠΑΡΑΓΟΝΤΕΣ ΠΟΥ ΕΠΗΡΕΑΖΟΥΝ ΤΗ ΦΘΟΡΑ ΤΩΝ ΟΠΩΡΟΚΗΠΕΥΤΙΚΩΝ Αναπνοή Η λειτουργία.

ChE 551 Lecture 29 Catalysis By Metals.

A DFT study of CO and H2 dissociation over MoP surfaces

BALANCING CHEMICAL EQUATIONS

S2 Chemistry Equations.

Integrated Rate Law.

Corneliu Buda,1 Matthew Neurock,1 Cathy Chin2 and Enrique Iglesia2

Multi-scale modeling of the evolution of oxygen phases on Pt surfaces under realistic reactive conditions Aravind Asthagiri, Chemical Engineering Department,

Classical and Quantum Diffusion of Hydrogen Atoms on Cu(111)

Caution: this stuff is difficult to follow at first.

Ning Shen and Jorge O. Sofo,

CO Activation and C-C Bond Formation in Synthesis Gas Conversion

On the activation mechanism of Sn to the EER of ethanol: decomposition of H2O and ethanol over PtnM clusters Yixuan Wang, Albany State University, Albany,

Selective removal of oxygen by carbon monoxide instead of

Law of Conservation of Mass

Selective removal of oxygen from biomass-derived compounds

Molecular Adsorption on Metallic Nanostructures:

Heterogeneous Reactivity of Trace Elements in Combustion Flue Gas

اثرات گرمايش جهاني تغييرات آب و هوا، تأثيرات عميق و شديدي بر بسياري از عوامل اساسي موثر بر سلامت از جمله : آب، غذا، هوا و محيط زيست دارد كه اين مورد خود.

Molecular Adsorption on Metallic Nanostructures:

Combustion exothermic chemical reactions between a fuel and an oxidant accompanied by the production of heat or both heat and light in the form of either.

!'!!. = pt >pt > \ ___,..___,..

Ab Initio Study of Support Effects in the Direct Oxidation of Propylene to Propylene Oxide Randall Meyer, Department of Chemical Engineering, University.

What things affect the rate of reactions?

Stoichiometry Moles to Moles.

Integrated Rate Law.

Edmar A. Soares, Rosa M. C. Marques, Vagner E. de Carvalho, Hans-D

Giovanni Zangari, Department of Materials Science and Engineering,

Climate Change.

Quiz 2 09/04/08.

Community succession and hydrocarbon oxidation in marine microbial mats – an in-situ time series experiment. David L. Valentine, Department of Earth Science,

Progress Reports tomorrow!

Alkane C-H Bond Breaking at Catalytic Metal Surfaces: Theory

Information in Chemical Equations (Balancing)

Chemical Calculations

BALANCING CHEMICAL EQUATIONS

Integrated Rate Law.

Chemical Equations What happens during a chemical reaction?

catalysis: the process by which a catalyst changes the

The mole ratio.

Presentation transcript:

CO vs. CH4 oxidation over the Pt201 Cluster. Corneliu Buda,1 Matthew Neurock,1 Cathy Chin2 and Enrique Iglesia2 1 Department of Chemical Engineering, University of Virginia, Charlottesville, VA. 2 Department of Chemical Engineering, University of California, Berkeley, CA. June 30th 2009

Pt 111 surface CO* + O*  CO2 TS Product Reactant 0 eV 0.75 eV O Ads. En. = - 0.92 eV

Pt 100 surface CO* + O*  CO2 TS Reactant Product 0.50 eV - 0.10 eV O Ads. En. = - 1.16 eV

CH4 vs. CO oxidation in vicinity of O*

CH4 1st step oxidation near O* on Pt201 cluster Edge Terrace Corner 1.21 eV 1.24 eV 1.23 eV O Ads. En. = - 0.89 eV O Ads. En. = - 1.00 eV O Ads. En. = - 1.18 eV

CO oxidation near O* on Pt201 cluster Corner Edge Terrace 0.70 eV 0.85 eV 0.85 eV ??? O Ads. En. = - 0.89 eV O Ads. En. = - 0.99 eV O Ads. En. = - 1.17 eV

Corner & 100 facet 0 eV 0 eV 1.41 eV 2.29 eV

O locations CO locations 1, 2, 3 – (111) fcc 4, 5 – (111) hcp 6, 7 – (100) bridge 1 - 5 – activated by O* in 111 facet 6, 7 – activated by O* in 100 facet

CO Oxidation Summary O location/Ads. En. CO location/Ads. En. Ea React. En. 1 / - 0.99 1 / - 1.67 0.85 - 0.66 5 / - 0.70 4 / - 1.96 IP - 0.66 2 / - 0.89 2 / - 1.53 0.70 - 0.89 2 / - 0.89 5 / - 2.05 IP - 0.35 4 / - 0.93 5 / - 2.05 IP - 0.38 3 / - 1.17 3 / - 1.67 0.85 - 0.52 3 / - 1.17 4 / - 1.95 IP - 0.19 6 / - 1.37 6 / - 2.05 1.41 0.05 7 / - 1.09 7 / - 1.96 IP - 0.34 IP = In Progress

Comparison of the Intrinsic CO Oxidation and Methane Activation Barriers vs. O*

Comparison of the Apparent CO Oxidation and Methane Activation Barriers vs. O*

O diffusion

O2 diffusion on 7O surface Ea = 0.81 eV 1σ RE = - 0.04 eV

O2 diffusion on 7O surface In Progress 1σ RE = 0.10 eV

O2 diffusion on 5O surface 1σ 0.21 eV - 0.29 eV

O2 diffusion on 3O surface 1σ 0.02 eV - 0.01 eV

O2 diffusion on 3O surface 2σ - 0.02 eV

O2 1σ adsorption

O2 1Sigma Adsorption over Pt201 - 0.08 eV Pt-O-O = 118.58º

O2 1Sigma Adsorption over Pt201-(CO)6 - 0.30 eV Pt-O-O = 119.52º