nanoscale analysis for designing nanomaterials for ... · tem, xps, xrd, mossbauer) experiments:...

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Nanoscale Analysis for Designing Nanomaterials for Environmental Applications John Crittenden 1 , Yongsheng Chen 1 , Xiaoyang Meng 1 , Yue Peng 1 , Jinming Luo 1 , Guangshan Zhang 1 , Wen Zhang 2 , Junfeng Niu 3 , Qizhou Dai 4 1. Brook Byers Institute for Sustainable Systems, School of Civil and Environmental Engineering, Georgia Institute of Technology 2. John A. Reif, Jr. Department of Civil and Environmental Engineering, New Jersey Institute of Technology 3. State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University 4. College of Biological & Environmental Engineering, Zhejiang University of Technology Frontiers of Chemical Science and Engineering Conference Feb 24 – 26, 2016 Beijing, China

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Page 1: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Nanoscale Analysis for Designing

Nanomaterials for Environmental Applications

John Crittenden1, Yongsheng Chen1,

Xiaoyang Meng1, Yue Peng1, Jinming Luo1, Guangshan Zhang1,

Wen Zhang2, Junfeng Niu3, Qizhou Dai4

1. Brook Byers Institute for Sustainable Systems, School of Civil and Environmental Engineering, Georgia Institute of Technology

2. John A. Reif, Jr. Department of Civil and Environmental Engineering, New Jersey Institute of Technology

3. State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University

4. College of Biological & Environmental Engineering, Zhejiang University of Technology

Frontiers of Chemical Science and Engineering Conference Feb 24 – 26, 2016 Beijing, China

Page 2: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Nanomaterial

Design

Adsorbent,

Catalyst

Design

Reactor

Design

Process

Design

Microcalorimetry:

Heat of adsorption,

Coverages, Desorbing

species

Spectroscopy:

(e.g., infrared for

surface species,

TEM, XPS, XRD,

Mossbauer)

Experiments:

• Kinetics (e.g., activity,

selectivity, stability,

oxidation efficiency)

• ROS identification for

nanoscale oxidation:

• ESR (Electron Spin

Resonance) detection

of (HO∙), 1O2 and (O2∙-)

• Voltammetry

• Hg & N2 porosimetry

Thermodynamics:

Evaluate Reaction

Possibilities

Crystallinity and band

gap engineering

Theoretical methods:

• Quantum-chemical studies electronic

structure of stable species,

intermediates and transition state.

• DFT (e.g., band gap calculations,

binding energy).

• CFD: DFT to CFD.

Page 3: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Nanomaterial Design Cases

Fabricate metal doped PbO2 anodes for electrochemical

oxidation of organic contaminates.

Fabricate visible light responsive photocatalyst for selective

reduction of chlorinated organic contaminates in water.

Fabricate visible light photocatalysts with tunable band gaps

and small crystallite sizes to produce H2.

Fabricate ZrO2 impregnated carbon nanofibers to adsorb

Antimony from aqueous solution.

Fabricate selective catalytic reduction Sr-doped LaMnO3

catalyst for removal of NOx from power plants and understand

their fouling and regeneration mechanisms.

3

Page 4: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

1. Electrooxidation Processes

Fabricate metal doped PbO2 anodes for electrooxidation of organic

contaminants

Anodes Doping Metal Elements

Band Gap Engineering & DFT

Anode Fabrication Characterization

(e.g., XRD, XPS)

Experimental Verification

Page 5: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Electrochemical Oxidation Fabricate Gd, La-doped PbO2 anode for oxidation of

p-toluenesulfonic acid (p-TSA)

Abundance of the chemical elements http://en.wikipedia.org/wiki/Abundance_of_the_chemical_elements

Gd La

Page 6: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

6

Band Gap Engineering

Objective:

Hydroxyl radical (HO∙) production by electrochemical oxidation.

Procedures:

1.Use DFT calculation to calculate the Projected Density Of Function (PDOS) of

suspect material candidates and determine the band gap.

2.Convert PDOS results (vacuum scale) to normal hydrogen electrode (NHE)

scale and compare with the reduction potential of hydroxyl radical (HO∙), 2.8 V.

3.Use the proper material as the anode to create (HO∙) and minimize byproducts,

e.g., O2, O3, H2O2.

Ideally, we want every electron create one HO∙!

Page 7: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

7

Band Gap Engineering

Half reactions:

O2:

H2O2 :

O3 :

SO4·-:

HO:

h+:

2 22 4 4H O O H e

2 2 22 2 2H O H O H e

2 2 3 2 2O H O O H e

2

4 2 82SO S O e

E°(V)

-1.23

-2.07

-1.77

-2.43

-2.80

>3.00

2H O HO H e

h e Anode

Page 8: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Geometry

optimization for

electrodes

(1)PbO2,

(2)(2) La-PbO2,

(3)(3) Gd-PbO2

O: red balls,

Pb: gray balls,

La:blue ball,

Gd:green ball

DFT & Band Gap Engineering

0

1

2

0

1

-10 -5 0 50

1

d oribitals

p orbitalsPbO

2 (110)

(a)

(c)

(b)

Gd-PbO2 (110)

La-PbO2 (110)

PD

OS

(sta

tes/e

V)

Energy (eV)

Projected density of states of surface Pb atom on (a) PbO2 (110),

(b) La-PbO2 (110) and (c) Gd-PbO2 (110) planes

Fermi Level

Bottom of Conduction Band Top of Valence Band

4 V

7 V

6 V

Page 9: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Characterization: XRD, All Peaks are Beta-PbO2

20 30 40 50 60 70 80

0

1000

2000

3000

4000

5000

6000

700020 30 40 50 60 70 80

0

1000

2000

3000

4000

5000

6000

7000

(400)(321)(301)

(310)

(220)(211)

(200)

(101)

(110)

(b) La-Gd-PbO2

co

un

ts

(A)

(400)(321)

(301)

(220)

(310)

(211)

(200)

(101)(110)

2(o)

2(o)

(a) PbO2

co

un

ts

X-ray diffraction patterns of (a) PbO2, (b) La-Gd co-doped PbO2

Doped PbO2 have greater

crystalinity. Size=34.42 nm

and more active sites.

Crystal size=60.97 nm

Page 10: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

147 145 143 141 139 137 135

(B)(a) PbO2

(b) La-Gd-PbO2

Binding energy (eV)

Characterization: Binding Energy

XPS separation spectrum of Pb 4f in PbO2 electrode and La-Gd-doped PbO2 electrode

the ratio of Pb2+/Pb4+

for La-Gd-PbO2

electrode was 3.53,

which was slightly

larger than that of

PbO2 (2.78),

More redox couples

for

Doped PbO2

Page 11: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Electrochemical Experiment Results

Influence of the different PbO2 electrodes on the removal of p-TSA.

(Initial p-Toluenesulfonic acid concentration=500 mg L-1, current density=30 mA cm-2, electrolyte

concentration (Na2SO4)=0.1 mol L-1)

0 20 40 60 80 100 120 140 1600

20

40

60

80

100

Pb:Gd:La=200:0:0

Pb:Gd:La=200:4:0

Pb:Gd:La=200:3:1

Pb:Gd:La=200:2:2

Pb:Gd:La=200:1:3

Pb:Gd:La=200:0:4

C/C

0 1

00

(%

)

Time (min)

Page 12: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

13

Characterization: Spectroscopy

TiO2-based SnO2-Sb/Polytetrafluoroethylene

Resin (FR)-PbO2 anode

SEM of (a). TiO2-NanoTubes Substrate, (b). SnO2-Sb intermediate

layer, (c). FR/PbO2 electrode

a)

100

nm

b)

20

µm

c)

10

µm

Page 13: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Linear sweep voltammetry (LSV) of the TiO2-based SbO2-Sn/FR PbO2 electrode for a 0.5 M

H2SO4 solution. Scan rate is 10 mV/s. The standard reduction potentials (pH=0) for O2, H2O2,

S2O82-, O3 SO4·-, and HO· are +1.23 V, +1.77 V, +2.01 V, +2.07 V, +2.60 V and +2.74 V.

Band Gap Engineering

Page 14: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

(a) ofloxacin destruction for various current densities (b)

pseudo-first-order rate constants (c) EE/O. Anode surface

area 10 cm2, electrode spacing 1 cm, fluid velocity 0.033

m/s, initial ofloxacin concentration 20 mg/L, voltage 3.5-

8.6 V, electrolyte concentration is 0.05 M Na2SO4, pH

value 6.25 and temperature is 25 ℃.

Energy efficiency per order:

Electrochemical Experiment Results

Page 15: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

16

Electron efficiency:

The oxidation efficiency for 20

mg/L ofloxacin with TiO2-based

SnO2-Sb/Polytetrafluoroethylene

Resin (FR)-PbO2 anode at current

density 30 mA/cm2 is 88.45%.

Electrochemical Experiment Results

Page 16: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

17

Differential Column Batch Reactor (DCBR)

• The solution flows through the reactor.

• Due to recirculation of the solution, the reactor acts like a batch reactor.

• Reaction models can be used for fitting the kinetic curves and evaluating

the mass transfer coefficients.

Page 17: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

19

Mass Transfer Studies

Effectiveness factor in different fluid velocity and the best

fitted model. Anode surface area 10 cm2, electrode spacing 1

cm, electrolyte 0.05 M Na2SO4 solution, current density 30

mA/cm2, initial ofloxacin concentration 20 mg/L, voltage

6.3-6.4 v, pH value 6.25, temperature 25 ℃.

l

d u

Page 18: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

20

Full Scale Reactor Design

Rough Design of Reactor (top view):

1 2 3 4 5 6 7 8 9 10

10.5 meters

long

10 meters

electrodes

10 meters

2 meters deep

Reactor Channel

1 meter

…......

5 cm 95 cm

Page 19: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Bench Scale to Pilot Scale: CapEx & OpEx

The total costs (capital costs + energy costs) as a function of different electrode spacing for different theoretical

reaction rate. In here, the treatment objective is 99% removal, flow rate is 1000 m3/day and the fluid velocity is

0.0116 m/s. The flow channel has eddy promoter and its electrode spacing and obstacle distance ratio is 1/3. The

electricity price is $0.0512/kWh and the pumping power is 8.53 kW. The electrode price is $300/m2 and its lifetime

is 2000 h.

Page 20: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

22

Electrochemical Oxidation Technology Case

Coking Waste Water

Capacity: 3600 m3/day

Influent Effluent OpEx

COD (mg/L) 90 ~ 180 < 50

5 – 8 kWh/m3

NH3-N (mg/L) 4.8 < 1

Total CN- (mg/L) 0.85 0.02

pH 8.35 7.8

Page 21: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

23

Chemical Plant

Capacity:600 m3/day

Influent Effluent OpEx

COD (mg/L) 360-400 < 50

15 kWh/m3 NH3-N (mg/L) 1.86 < 0.5

TOC 110-137 < 17

pH 8.7 8.0

CASE STUDY: RO CONCENTRATE

Page 22: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

24

Chemical Plant

Capacity:1200 m3/day

Influent Effluent OpEx

COD (mg/L) 60 < 30

4 kWh/m3

pH 8.5 8.1

CASE STUDY: RO CONCENTRATE

Page 23: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

25

Chemical Plant in Hebei

capacity:800m3/day

Influent Effluent OpEx

COD (mg/L) 120~150 < 50

6 kWh/m3 NH3-N (mg/L) 5.2 < 1

Total CN-

(mg/L)

0.08 < 0.01

pH 9.12 7.2

CASE STUDY: COKING WASTE WATER

REUSE

Page 24: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

26 Kingboard Chemical Holdings Ltd. (Heibei Provence, China)

Full Scale Reactor in the Field Coking and Char Waste Water Treatment

COD: influent ~150 mg/L

effluent < 50 mg/L Flow rate: 432 cu. meters/day

Page 25: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

27

Influent Effluent OpEx

COD (mg/L) 128 < 50

6 kWh/m3

pH 8.12 7.8

BENCH SCALE: REFINERY RO

CONCENTRATE

Daqing Petrochemcial Plant, China

Page 26: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

2. Photocatalytic Reduction Processes

Design of visible light responsive photocatalysts for selective reduction

of chlorinated organic compounds in water

Adsorption Potential Photoabsorptivity Photoreactivity

DFT & Band Gap

Engineering

Experimental

Verification

β-Bi2O3 Photocatalyst

Pentachlorophenol (PCP)

using Ti-β-Bi2O3

Trichloroethylene (TCE)

using Sr-β-Bi2O3

γ-Hexachlorocyclohexane(HCH)

using Zr-β-Bi2O3

32 doping elements

Page 27: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

3. Photocatalytic Hydrogen Gas (H2) Production

Page 28: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Photocatalytic H2 Production Processes

Fabricate visible light photocatalysts with tunable band gaps and small

crystallite sizes to produce H2

Photocatalyst (CuAg)xIn2xZn2(1-2x)S2

Band Gap > 1.23 eV

Characterization(e.g., XRD)

Experimental Verification

Suitable Band Levels High Crystallinity

Photocatalyst Fabrication Theoritical Calculation

Page 29: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Mechanisms of H2 Evolution

Ru

IO3‾ or I3‾

I‾

H2

H+

e-

h+

1.9 eV

(CuAg)0.15In0.3Zn1.4S2

(Photocatalyst)

V.B.

C.B.

Two potential oxidation half-reaction pathways:

(2)

+ -

22H +2e H

Reduction half-reaction:

Overall reaction (a and b are variables and ≥0):

(pH>9)

(pH<5) (1) +

33I +2h I

+

23 3H OI +6OH 6h IO

2 23 33 +2 )H O ( ) (3 + )H( +3 )I ( ( )IO I (2 )OHa b b a ba b a b

Proposed reaction mechanism for H2 production using the

Ru/(CuAg)0.15In0.3Zn1.4S2 photocatalyst and KI as the electron donor.

Guangshan Zhang, Wen Zhang, Yongsheng Chen, and John Crittenden. pH effects on kinetics of H2 production by the photocatalyst

((CuAg)0.15In0.3Zn1.4S2) in aqueous solution under visible light irradiation. International Journal of Hydrogen Energy. Accepted.

Page 30: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Characterization: Different Band Structures at Different Molecular Ratios

Band structures of the (CuAg)xIn2xZn2(1-2x)S2

photocatalysts in contact with aqueous solution at

pH 2.0. The lower edge of ECB (red) and upper

edge of EVB (blue) are presented along with the

band gap in eV. On the right side the redox

potentials of redox couples (H+/H2 and I−/I2) are

presented.

The CB edge potential (ECB) of the obtained

(CuAg)xIn2xZn2(1-2x)S2 in relation to the

normal hydrogen electrode potential (NHE)

can be calculated by

where X is the absolute electronegativity of a pristine

semiconductor, x is the electronegativity of a neutral

atom, A is the atom electron affinity, I is the first

ionization energy, E0 is the energy of a free electron

on the hydrogen scale (~4.5 eV), and Eg is the

semiconductor band gap energy (eV).

Page 31: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Different Photocatalytic Activity at Different Molecular Ratio

(a) Time course of H2 production (b) the photocatalytic H2 production rate over

(CuAg)xIn2xZn2(1-2x)S2 (x = 0–0.5) photocatalysts under visible-light irradiation.

X=0.15 were chosen as the optimized value for

(CuAg)xIn2xZn2(1-2x)S2 photocatalyst with the highest H2 production yield.

Good

46

Page 32: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

4. Antimony Adsorption Processes

Fabricate ZrO2 impregnated carbon nanofibers to adsorb Antimony from

aqueous solution

Zirconium Dioxide (ZrO2) 23.45mg/g for Sb(III)

22.64mg/g for Sb(V)

Carbon Nanofibers

Adsorbent Characterization

(e.g., XRD, XPS, DFT

calculation)

Adsorbent Properties Analysis

(e.g., kinetic, isotherm)

Zirconium Dioxide Carbon Nanofibers 70.83mg/g for Sb(III)

57.17mg/g for Sb(V)

Page 33: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

49

tetrahedral-ZrO2 (111)

monoclinic-ZrO2 (111)

Ead=1.13 eV

Ead=0.76 eV

Sb(III) absorbed

Sb(III) absorbed

Adsorption Energy via DFT Calculation

Page 34: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

51

Adsorption Energy via DFT Calculation

t-ZrO2 (111)

m-ZrO2 (111) Ead=3.35 eV

Sb(V) absorbed

Sb(V) absorbed

Ead=6.07 eV

Page 35: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

SEM SEM-Mapping

Page 36: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Adsorption Isotherms

Adsorption Isotherm for a. Sb (III) b. Sb (V)

56

Page 37: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Selective Catalytic Reduction(SCR)

Diesel engine Power Plant NOx

N2

NH3

catalysts

5. Selective Catalytic Reduction (SCR) for Removal of NOx

Fabricate selective Ce-doped catalytic reduction catalyst for removal of NOx from

power plants and solve catalyst poisoning from alkali metals.

N. Topsoe Science 1994, 265, 1217.

Page 38: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Summary

An rational design approach for nanomaterial

fabrication has been proposed and its utility has

been shown.

Three case studies have illustrated its application

for designing electrodes and catalysts.

Theoretical calculation (e.g. DFT) is useful to

guide material selection.

Page 39: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

Acknowledgment

• Georgia Tech College of Computing, Office of Information

Technology and CEE IT Services for high computational

resources.

• Georgia Tech CEE Daniel Laboratory colleagues.

• Brook Byers Institute for Sustainable Systems.

• High Tower Chair and Georgia Research Alliance at Georgia

Tech.

• New Jersey Institute of Technology department of civil &

environmental engineering.

• Beijing Normal university State Key Laboratory of Water

Environment simulation.

• Zhejiang University of Technology college of biological &

environment engineering.

Page 40: Nanoscale Analysis for Designing Nanomaterials for ... · TEM, XPS, XRD, Mossbauer) Experiments: • Kinetics (e.g., activity, selectivity, stability, oxidation efficiency) • ROS

References

• Yue Peng, Kezhi Li, and Junhua Li, 'Identification of the Active Sites on Ceo2–Wo3 Catalysts for

Scr of Nox with Nh3: An in Situ Ir and Raman Spectroscopy Study', Applied Catalysis B:

Environmental, 2013. 140-141 483-92.

• Dai, Q., et al., Catalytic ozonation for the degradation of acetylsalicylic acid in aqueous solution

by magnetic CeO2 nanometer catalyst particles. Applied Catalysis B: Environmental, 2014. 144:

p. 686-693.

• Nickson, R., et al., Arsenic poisoning of Bangladesh groundwater. Nature, 1998. 395(6700): p.

338-338.

• Peng, Y., et al., Alkali metal poisoning of a CeO2-WO3 catalyst used in the selective catalytic

reduction of NOx with NH3: an experimental and theoretical study. Environ Sci Technol, 2012.

46(5): p. 2864-9.

• Peng, Y., et al., Experimental and DFT studies on Sr-doped LaMnO3catalysts for NOxstorage and

reduction. Catal. Sci. Technol., 2015. 5(4): p. 2478-2485.

• Zhang, G., et al., Effects of inorganic electron donors in photocatalytic hydrogen production over

Ru/(CuAg)0.15In0.3Zn1.4S2 under visible light irradiation. Journal of Renewable and

Sustainable Energy, 2014. 6(3): p. 033131.

• Zhang, W., et al., Photogeneration of reactive oxygen species on uncoated silver, gold, nickel, and

silicon nanoparticles and their antibacterial effects. Langmuir, 2013. 29(15): p. 4647-51.

• Zhang, G., et al., pH effects on kinetics of H2 production by the photocatalyst

((CuAg)0.15In0.3Zn1.4S2) in aqueous solution under visible light irradiation. International

Journal of Hydrogen Energy. 2013. 38, 27: 11727-11736.