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• Density Functional Theory Modeling of Anode Fuel Cell Catalyst ( ), Shubina T.E.


Density Functional Theory Modeling of Anode Fuel Cell Catalyst (          )
Density Functional Theory Modeling of Anode Fuel Cell Catalyst ( )
Shubina T.E.
: 2009
-: -
ISBN: 978-966-2143-22-5
112 
165.00 .
- : 1


Instant Purshare 1
() - . , , , , , . , , ( ), .

ab initio (DFT) , . , , , , . Pt(111), Pt(110) Au(110) . PtRu, PtMo PtSn . (Ru, Ni, Pd, Rh, Ir) Pt-. Pt(111) Au(110), ( - ). , Pt(111) Pt2Ru(111) (H2O) H.

VASP. . AnharmND Gaussian98.



̲/Contents



Chapter 1

Introduction............................................................................................................................................................ 6

1.1. Fuel cells........................................................................................................................................................... 6

1.2. CO adsorption and oxidation on platinum......................................................................................................... 10

1.3. Theoretical method.......................................................................................................................................... 14

1.3.1.. General overview of DFT method.......................................................................................................... 14

1.3.2.. Software and computational models....................................................................................................... 20

1.4.. Scope of this work.......................................................................................................................................... 22



Chapter 2

Periodic density functional study of CO and OH adsorption on Pt-Ru alloy surfaces:

implications for CO tolerant fuel cell catalysts .................................................................................................. 27

2.1. Introduction..................................................................................................................................................... 27

2.2.. Computational methods................................................................................................................................... 29

2.3. Results and Discussion..................................................................................................................................... 32

2.3.1.. Adsorption of CO................................................................................................................................. 32

2.3.2.. Adsorption of OH................................................................................................................................. 39

2.4. Mechanistic implications and conclusions.......................................................................................................... 43



Chapter 3

Quantum-chemical calculations of CO and OH interacting with bimetallic surfaces ....................................... 49

3.1.. Introduction..................................................................................................................................................... 49

3.2.. Computational methods................................................................................................................................... 52

3.3.. Results and Discussion..................................................................................................................................... 54

3.3.1.. CO and OH on PtRu............................................................................................................................ 54

3.3.2.. CO on Pt monolayer systems................................................................................................................ 57

3.3.3.. CO and OH on PtMo........................................................................................................................... 60

3.3.4.. CO and OH on Pt3Sn(111)................................................................................................................... 61

3.3.5.. CO and OH on Pt(110) and Pt3Sn(110)............................................................................................... 63

3.4.. Conclusions..................................................................................................................................................... 66



Chapter 4

Density Functional Theory study of the oxidation of CO by OH on Au(110) and Pt(111) surfaces................ 71

4.1. Introduction..................................................................................................................................................... 76

4.2.. Computational Methods................................................................................................................................... 76

4.2.1.. Slab Approach...................................................................................................................................... 78

4.2.2.. Cluster Approach.................................................................................................................................. 78

4.3.. Results and Discussion..................................................................................................................................... 79

4.3.1.. Au(110)................................................................................................................................................ 79

4.3.1.1. Adsorption of CO and OH on Au(110).................................................................................... 79

4.3.1.2. Adsorption of COOH on Au(110)........................................................................................... 81

4.3.1.3. Formation of COOH from CO and OH on Au(110)................................................................ 83

4.3.2.. Pt(111)................................................................................................................................................. 85

4.3.2.1. Adsorption of CO and OH on Pt(111)..................................................................................... 85

4.3.2.2. COOH adsorption on Pt(111)................................................................................................. 86

4.3.2.3. Formation of COOH from CO and OH on Pt(111).................................................................. 87

4.4.. Mechanistic implications and Concluding Remarks............................................................................................ 88



Chapter 5

Co-adsorption of water and hydroxyl on a Pt2Ru surface ................................................................................. 97

5.1. Introduction..................................................................................................................................................... 97

5.2. Computational methods................................................................................................................................... 99

5.3. Results and Discussion................................................................................................................................... 101

5.3.1.. Adsorption of OH and H2O separately............................................................................................... 101

5.3.2.. Coadsorption of OH and H2O............................................................................................................ 102

5.4.. Conclusions................................................................................................................................................... 105



Summary....................................................................................................................................................... 108


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