View : 245 Download: 0

A Density-Functional Theory Study on Mechanisms of the Electrochemical Nitrogen Reduction Reaction on the Nickel(100) Surface; [범밀도함수이론에 기초한 니켈(100) 표면에서의 전기화학적 질소환원반응 메커니즘에 관한 연구]

Title
A Density-Functional Theory Study on Mechanisms of the Electrochemical Nitrogen Reduction Reaction on the Nickel(100) Surface; [범밀도함수이론에 기초한 니켈(100) 표면에서의 전기화학적 질소환원반응 메커니즘에 관한 연구]
Authors
KimMinjiLeeSangheon
Ewha Authors
이상헌
SCOPUS Author ID
이상헌scopusscopus
Issue Date
2023
Journal Title
Korean Chemical Engineering Research
ISSN
0304-128XJCR Link
Citation
Korean Chemical Engineering Research vol. 61, no. 4, pp. 604 - 610
Keywords
AdsorptionDensity-functional theoryFree energyNickel catalystNitrogen reduction reaction
Publisher
Korean Institute of Chemical Engineers
Indexed
SCOPUS; KCI scopus
Document Type
Article
Abstract
The nitrogen reduction reaction (NRR), which produces NH3 by reducing N2 under ambient conditions, is attracting attention as a promising technology that can reduce energy consumption in industrial processes. We investigated the adsorption behaviors at various active sites on the Ni (100) surface, which is widely used among catalytic metal surfaces capable of adsorbing and activating N2, based on density-functional theory calculations. We also investigated two N2 adsorption structures, so-called end-on and side-on structures. We find that for the end-on case, N2 is adsorbed on a top site, and the reaction proceeded in a distal pathway, while for the side-on case, N2 is adsorbed on a bridge site, and the reaction proceeded with enzymatic pathway. Finally, this study provides insight into the adsorption of metal catalyst surfaces for the NRR reactions based on the calculated Gibbs free energy profiles of the thermodynamically most favorable pathways. © 2023 Korean Institute of Chemical Engineers. All rights reserved.
DOI
10.9713/kcer.2023.61.4.604
Appears in Collections:
공과대학 > 화공신소재공학과 > Journal papers
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML


qrcode

BROWSE