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Filtering by: Keyword density functional theory Resource type Dissertation Subject Chemical engineering Subject Chemistry

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Understanding the Reactivity and Tunability of MOF-Supported Cluster Catalysts and MOF Nodes towards Alkane Partial Oxidation Using Density Functional Theory

Description:

Natural gas is likely to become one of the main sources of carbon-based chemicals in the next century due to rapidly increasing natural gas production levels. This has created new incentives to find materials that are active and selective towards alkane partial oxidation reactions that are relevant for natural gas...

Keyword:

metal-organic frameworks, light alkanes, catalysis, oxidation, natural gas, and density functional theory

Subject:

Chemistry, Chemical engineering, and Engineering

Creator:

Barona, Melissa

Owner:

Scholarly Digital Publishing

Language:

en

Date Uploaded:

01/21/2021

Date Created:

2020-01-01

Resource Type:

Dissertation

Alternate Identifier:

etdadmin_upload_720147 and http://dissertations.umi.com/northwestern:15018
Computational Modeling of Metal–Organic Frameworks for the Catalytic Hydrolysis of Nerve Agents and Their Simulants

Description:

The effective capture and detoxification of chemical warfare agents (CWAs) is a pressing need in the modern world. Materials are needed for both the destruction of weapon stockpiles and personal protection via fabric coatings or respirators. Attractive candidates for these applications include metal–organic frameworks (MOFs) – highly crystalline materials composed...

Keyword:

metal−organic framework, nerve agent, hydrolysis, density functional theory, quantitative structure-activity relationship, and chemical warfare agent

Subject:

Chemistry, Chemical engineering, and Computational chemistry

Creator:

Mendonca, Matthew Lee

Owner:

Scholarly Digital Publishing

Language:

en

Date Uploaded:

01/21/2021

Date Created:

2020-01-01

Resource Type:

Dissertation

Alternate Identifier:

http://dissertations.umi.com/northwestern:15063 and etdadmin_upload_739036

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Understanding the Reactivity and Tunability of MOF-Supported Cluster Catalysts and MOF Nodes towards Alkane Partial Oxidation Using Density Functional Theory

Computational Modeling of Metal–Organic Frameworks for the Catalytic Hydrolysis of Nerve Agents and Their Simulants

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