Title

Interface modeling study of Ni-based core-shell catalysts for oxygen evolution reaction

Alternative Title

전기화학적 산소발생반응 적용 니켈 기반 코어-쉘 촉매의 탄소 복합체로 구성된 접촉면 모델링에 관한 연구

DGIST Authors

Sung soo Lim ; Yun Hee Jang ; Yves Lansac

Advisor

장윤희

Co-Advisor(s)

Yves Lansac

Issued Date

2022

Awarded Date

2022/02

Citation

Sung soo Lim. (2022). Interface modeling study of Ni-based core-shell catalysts for oxygen evolution reaction. doi: 10.22677/thesis.200000595788

Type

Thesis

Subject

Density Functional Theory(DFT) study, Computational Chemistry, Core-shell catalyst, Electrochemical water splitting, Oxygen Evolution Reaction(OER), Surface reaction, Single atom catalysts(SACs)

Description

Density Functional Theory(DFT) study, Computational Chemistry, Core-shell catalyst, Electrochemical water splitting, Oxygen Evolution Reaction(OER), Surface reaction, Single atom catalysts(SACs)

Table Of Contents

Ⅰ. Introduction 1
1.1 Hydrogen production technology 1
1.2 Nickel based electrode for electrochemical catalyst 5
1.3 Carbon shell-based core-shell catalyst for electrochemical 11
1.4 Active site core-shell catalyst 14
1.4.1 Core-metal surface 15
1.4.2 Carbon-shell surface 17
1.4.3 Interfacial region 19
1.5 Research motivation & objective 22
II. Research method 24
2.1 Theoretical method 24
2.1.1 Basic concept 24
2.1.2 Born-Oppenheimer approximation 24
2.1.3 Many-body problem wavefunction 25
2.1.4 Density function Theory (DFT) 25
2.1.4.1 Hohenberg-Kohn theorem, Kohn-Sham Equation 26
2.1.4.2 Exchange-correlation functional 28
2.1.4.3 Basis set -plane waves 30
2.1.4.4 Pseudopotential 31
2.1.4.5 Geometry optimization 33
2.2 Calculation model 34
2.2.1 Experimental based calculation model analysis 34
2.2.2 Initial calculation model definition 48
III. Research result 51
3.1 OER intermediate adsorption model on clean Ni surface 51
3.2 Core based OER and oxidation mechanism 53
3.3 Core metal oxide model validation 63
3.4 SAC interface based OER mechanism 67
3.5 Free energy correction for OER 72
IV. Discussion 75
4.1 Discussion 75

URI

http://dgist.dcollection.net/common/orgView/200000595788
http://hdl.handle.net/20.500.11750/16293

DOI

10.22677/thesis.200000595788

Degree

Doctor

Department

Energy Science & Engineering

Publisher

DGIST

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