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Filtering by: Advisor Deskins, N Aaron Remove constraint Advisor: Deskins, N Aaron Unit (Department) Chemical Engineering Remove constraint Unit (Department): Chemical Engineering Publisher Worcester Polytechnic Institute Remove constraint Publisher: Worcester Polytechnic Institute

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Atomistic Modeling of Key Factors in Catalytic Ethanol Oxidation

Keyword:

Direct Ethanol Fuel Cells, Catalysis, Modeling, DFT, and Ethanol Oxidation

Creator:

Mei, Yuhan

Advisor:

Deskins, N Aaron

Publisher:

Worcester Polytechnic Institute

Date Created:

2021-07-07

Resource Type:

Dissertation

Degree:

PhD

Unit (Department):

Chemical Engineering
Developing Viable Catalysts for Ethanol Oxidation Using Electronic Structure Calculations

Keyword:

Metal-Metal Oxides, Density Functional Theory, Segregation Energy, Ethanol Oxidation, Alloys, Cluster Expansion, and Direct Ethanol Fuel Cells

Creator:

Farsi, Lida

Advisor:

Deskins, N Aaron

Publisher:

Worcester Polytechnic Institute

Date Created:

2019-05-30

Resource Type:

Dissertation

Degree:

PhD

Unit (Department):

Chemical Engineering
Effect of Defects and Photoexcited Electrons on CO2 Reduction using Supported Single Atom Catalysts

Keyword:

Oxygen Vacancy, CO2 Direct Dissociation, CO2 Reduction, TiO2 anatase (101), Photoexcitation, Supported Single Atom Catalysts, Photocatalysis, and Surface Defects

Creator:

Chen, Junbo

Advisor:

Deskins, N Aaron

Publisher:

Worcester Polytechnic Institute

Date Created:

2018-06-12

Resource Type:

Thesis

Degree:

MS

Unit (Department):

Chemical Engineering
Conversion of Carbon Dioxide to Fuels using Dispersed Atomic-Size Catalysts

Keyword:

density functional theory, Modeling, reaction conditions, supported cluster stability, atomic-size catalysts, supported catalyst, and CO2 Reduction

Creator:

Iyemperumal, Satish Kumar

Advisor:

Deskins, N Aaron

Publisher:

Worcester Polytechnic Institute

Date Created:

2018-06-15

Resource Type:

Dissertation

Degree:

PhD

Unit (Department):

Chemical Engineering
Catalysis and Photocatalysis over TiO2 Surfaces Detailed from First Principles

Keyword:

Catalysis, computational chemistry, and metal oxides

Creator:

Garcia, Juan C

Advisor:

Deskins, N Aaron

Publisher:

Worcester Polytechnic Institute

Date Created:

2014-08-28

Resource Type:

Dissertation

Degree:

PhD

Unit (Department):

Chemical Engineering
Iridium-based bimetallic alloy catalysts for the ethanol oxidation reaction for fuel cells modeled by density functional theory

Keyword:

Catalysis, iridium, CP2K, anode catalyst , ethanol fuel cell, and DFT theory

Creator:

Courtois, Julien

Advisor:

Deskins, N Aaron

Publisher:

Worcester Polytechnic Institute

Date Created:

2013-04-25

Resource Type:

Thesis

Degree:

MS

Unit (Department):

Chemical Engineering
Molecular Modeling of Adsorbed NDMA in MFI Zeolites

Keyword:

N-nitrosamines, Zeolite, Molecular Modeling, DFT, and NDMA

Creator:

Kamaloo, Elaheh

Advisor:

Deskins, N Aaron

Publisher:

Worcester Polytechnic Institute

Date Created:

2013-04-25

Resource Type:

Thesis

Degree:

MS

Unit (Department):

Chemical Engineering
Simulation of the diffusion of endocrine disrupting compounds in silicalite by molecular dynamics

Keyword:

benzene, nonylphenol, Zeolite, BPA, diffusion, Simulation, water, phenol, toluene, Molecular Dynamics, bisphenol-A, and neopentane

Creator:

Gabry, Thomas Jacques Andre

Advisor:

Deskins, N Aaron

Publisher:

Worcester Polytechnic Institute

Date Created:

2012-04-26

Resource Type:

Thesis

Degree:

MS

Unit (Department):

Chemical Engineering

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Creator

Chen, Junbo1
Courtois, Julien1
Farsi, Lida1
Gabry, Thomas Jacques Andre1
Garcia, Juan C1
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Advisor

Deskins, N Aaron[remove]8

Contributor

Datta, Ravindra3
Deskins, N Aaron8
Kaminski, George A.1
Kazantzis, Nikolaos K.3
Rao, Pratap1
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Unit (Department)

Chemical Engineering[remove]8

Publisher

Worcester Polytechnic Institute[remove]8

Resource type

Dissertation4
Thesis4

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