Density functional study of the hydrogen evolution reaction activity of cobalt-embedded $C_2N$ = 코발트 삽입 2 차원 $C_2N$ 의 수소발생 반응 활성의 밀도 범함수론 연구

Cited 0 time in webofscience Cited 0 time in scopus
  • Hit : 361
  • Download : 0
The supported metal atomic nanostructures are strong candidates as heterogeneous catalysts in industrial processes. It has long been recognized that the size of metal in the nanoparticles is one of the most important factors that determine performance of the supported metal catalysts. Recently, a new type of 2D-material called $C_2N-h2D$, which is suitable for metal supported nanostructure, is synthesized in experiment. They also checked for its hydrogen evolution reaction (HER) performance by implementing cobalt embedded on $C_2N-h2D (Co@C_2N)$. But there is no clear answer to explain the mechanism of HER. Based on the density functional theory (DFT) calculation, we carry out to determine a probable mechanism between a single atom catalyst and quantum tunneling in HER at $Co@C_2N$. We show that a single cobalt atom leads to the HER performance rather than the quantum tunneling effect from massive cobalt. We expect that our results will be used basic knowledge for many applications in $C_2N-h2D$ materials
Advisors
Kim, Yong-Hoonresearcher김용훈researcher
Description
한국과학기술원 :EEWS대학원,
Publisher
한국과학기술원
Issue Date
2017
Identifier
325007
Language
eng
Description

학위논문(석사) - 한국과학기술원 : EEWS대학원, 2017.2,[vii, 39 p. :]

Keywords

Density functional theory; Nitrogenated holey two-dimensional structures; Hydrogen evolution reaction; nanomaterial catalysts; 2D-materials; 밀도 범함수 이론; C2N-h2D; 수소 방출 반응; 나노 구조 촉매; 2D 구조

URI
http://hdl.handle.net/10203/242576
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=674994&flag=dissertation
Appears in Collection
EEW-Theses_Master(석사논문)
Files in This Item
There are no files associated with this item.

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0