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Title: Investigation of Structure and Reactivity Relationship in M-N-C Type Catalysts using Density Functional Tight Binding

Abstract

Catalysts inhibition studies were performed to indisputably confirm the role of various metal, carbon, and nitrogen moieties in the individual steps of oxygen reduction reaction (ORR) on M-N-C catalysts. ORR activity was studied at University of New Mexico by rotating ring disk electrode method in the acidic electrolyte with the addition of Tris (tris(hydroxymethyl)-aminomethane) as inhibiting agent. To understand the interaction of Tris with different defects that exist in Fe-N-C materials and provide the support for the experimental data, we used density functional theory (DFT) and modeled the interaction of protonated Tris (TrisH) with Fe containingcenters (Fe-N 4 and Fe-N 2C 2), pyridinic nitrogen, graphitic nitrogen, and pyrrolic nitrogen both as in plane and edge defects.

Authors:
 [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1417833
Report Number(s):
LA-UR-18-20423
DOE Contract Number:  
AC52-06NA25396
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Computer Science; Material Science; oxygen reduction reaction catalysts

Citation Formats

Negre, Christian Francisco Andres, and Gonzales, Ivana. Investigation of Structure and Reactivity Relationship in M-N-C Type Catalysts using Density Functional Tight Binding. United States: N. p., 2018. Web. doi:10.2172/1417833.
Negre, Christian Francisco Andres, & Gonzales, Ivana. Investigation of Structure and Reactivity Relationship in M-N-C Type Catalysts using Density Functional Tight Binding. United States. doi:10.2172/1417833.
Negre, Christian Francisco Andres, and Gonzales, Ivana. Sat . "Investigation of Structure and Reactivity Relationship in M-N-C Type Catalysts using Density Functional Tight Binding". United States. doi:10.2172/1417833. https://www.osti.gov/servlets/purl/1417833.
@article{osti_1417833,
title = {Investigation of Structure and Reactivity Relationship in M-N-C Type Catalysts using Density Functional Tight Binding},
author = {Negre, Christian Francisco Andres and Gonzales, Ivana},
abstractNote = {Catalysts inhibition studies were performed to indisputably confirm the role of various metal, carbon, and nitrogen moieties in the individual steps of oxygen reduction reaction (ORR) on M-N-C catalysts. ORR activity was studied at University of New Mexico by rotating ring disk electrode method in the acidic electrolyte with the addition of Tris (tris(hydroxymethyl)-aminomethane) as inhibiting agent. To understand the interaction of Tris with different defects that exist in Fe-N-C materials and provide the support for the experimental data, we used density functional theory (DFT) and modeled the interaction of protonated Tris (TrisH) with Fe containingcenters (Fe-N4 and Fe-N2C2), pyridinic nitrogen, graphitic nitrogen, and pyrrolic nitrogen both as in plane and edge defects.},
doi = {10.2172/1417833},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 20 00:00:00 EST 2018},
month = {Sat Jan 20 00:00:00 EST 2018}
}

Technical Report:

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