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Computational Chemistry - thesis - full

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Transcript of Computational Chemistry - thesis - full

Computational chemistry
1. Introduction
Fossil fuels 87% of the world’s commercial energy
Mechanism of WGS
Water-Gas Shift reaction
Water-gas shift reaction
Hight concentration of CO
Timeline of calculative process
Simulation
Process of producing pure hydrogen
Materials Studio 6.0
Vienna Ab-initio Simulation Package (VASP)
Gaussview
Tin Pham-1, Nguyen D. Vo -1, Lam K. Huynh -2
1 University of Technology, Vietnam National University - HCMC
2 Institute for Computational Science and Technology and International University, Vietnam National University, Ho Chi Minh City, Vietnam


Kinetics and Mechanism of Water Gas Shift Reaction on 6Cu/ZnO catalyst
November 30 2013
Outline
1- Introduction

2- Computational details

3- Results and discussion

4- Conclusion
Acid rain

20 richest countries consume:

50% of coal

80% of natural gas

77% of oil


pH of 6.0
Kills insects, crabs

pH < 5.0
Kills fish, trees



Effects on air
Effects on land
OIL

NATURAL GAS

COAL

3
4
http://gasinvestingnews.com
source: US. energy information administration 2012
Effects on environmental pollution and human healthy
en.wikipedia.org/pollution of environment
Alternative fuels
- Cleaner
- More efficient
- Least influenced
Introduction
http://www.huffingtonpost.com/renewable energy
en.wikipedia.org/solar energy
www.picstopin.com/biodiesel recycle
Introduction
Fuel cell
Introduction
Non-toxic
Abundant
zero-emission
fuel
Not greenhouse gases
www.fuelcells.org
Device generates electricity by a chemical reaction.
Every fuel cell has two electrodes :


+ One positive - Anode
+ One negative - Cathode.
http://americanhistory.si.edu/fuelcells/index.htm
The reactions take place at the electrodes
majority
Introduction
www.green-planet-solar-energy.com
http://www.global-hydrogen-bus-platform.com/Technology/HydrogenProduction/reforming
Electrolysis
Pure hydrogen does not occur naturally

Manufacture
Introduction
Fuel
CxHy
Fuel
CxHy
Combustion
Exhaust
Air
Steam reforming 350 C - 500 C
o
o
Steam H O
CH = 0.2%
CO = 14.8%
CO = 14%
H = 71%
Introduction
Steam-methane reforming
Steam reforming
Introduction
Fuel
CxHy
Fuel
CxHy
Combustion
Exhaust
Air
Steam reforming 350 C - 500 C
o
o
Steam H O
CH = 0.2%
CO = 14.8%
CO = 14%
H = 71%
Water- gas shift reaction
CH = 1.5%
CO = 0.5%
CO = 24%
H = 74%
Steam reforming
Introduction
Copper
- Appropriate water-gas shift catalyst
- Cu/TiO > Cu/CeO > Cu/ZnO > Cu/MgO > Cu [1]
Cu/ZnO
Water-Gas Shift reaction
Carboxyl
Redox
[1] Peng, S.-F. and J.-J. Ho (2011)
Callaghan, C.A (2006)
Approach of calculation
http://www.eajv.ca/english/H2
+ Structure optimization

+ Test frequency of the optimizated structure

+ simulated Structure of materials

+ Determination of material properties

Review the result of VASP

+ Initial structure
+ Optimizated structure
Before oftimization
After oftimization
Data of ZnO
Modeling & optimizing structure ZnO
Doping & optimizing structure Cu /ZnO
Investigating pathway of WGS reaction on Cu /ZnO
n
n
Mechanism of WGS reaction
Material studio:
+ Built
+ Cleave
+ Slap

VASP :
- Optimization
+ Energy
+ Force
GaussView :
+ Doping
+ View result
CO and H O co-adsorption
Conversion of CO and H O
Optimized structure of ZnO
Structure of ZnO
Modeling & optimizing structure ZnO
Doping & optimizing structure
Cu /ZnO(100)
Hung, J.-Y. and J.-C. Jiang [2009]
Zhao, Y., et al [2011]
structure 6Cu/ZnO (100) surface
Growth of Cu cluster
n
n
Investigating pathway of WGS reaction on Cu /ZnO (100)
6
1. CO and H O co-adsorption

2. Conversion of CO and H O

3. Desorption
Fishtik and Dutta (2002) [2]
Mao et al. (2008) [3]
Tang et al. (2009) [4]
H O* OH* + H*
CO* + OH* COOH*
COOH* COOH*
COOH* CO * + H*
CO* CO
CO + H
cis
cis
trans
trans
2
2
2 (g)
2
2 (g)
2 (g)
2
2
Conclusion
2
5
source: US. energy information administration 2012
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2
Slide 12
Slide 13
Slide 14
Slide 15
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4
2
2
4
2
2
Slide 16
Slide 17
2
Slide 18
Slide 19
Slide 20
Slide 21
Slide 22
Slide 23
Slide 24
Material Studio 6.0
Slide 25
Slide 26
2
2
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E = -1.67 (eV)

Prefer to adsorb at the Cu-site
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kinetically favorable compared with that of clean ZnO(10ī0) surface.
Conclusion
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Thanks for your joining !
+ Shin-Ichiro Fujita, M.U.a.N.T., Mechanism of the Reverse Water Gas Shift Reaction over Cu/ZnO Catalyst. sciencedirect, 1991.
+ Cai, Y., J.P. Wagner, and J. Ladebeck, Low Temperature Water Gas Shift Reaction over Cu/Zn/Al Catalysts
+ Hung, J.-Y. and J.-C. Jiang, Density Functional Theory Study of Water Gas Shift Reaction on ZnO(1010) and Pd/ZnO(1010) Surfaces 2009. p. 1-90
+ Callaghan C, I.F., Ravindra Datta, An improved microkinetic model for the water gas shift reaction on copper. Surface Science, 2002
+ Tang Q L, Z.-X.C.a.X.H., A theoretical study of the water gas shift reaction mechanism on Cu (1 1 1) model system. Surface Science, 2009: p. 2138-2144
Reference
Presenter : Tin Pham
co-ads
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