메뉴 건너뛰기




Volumn 131, Issue 7, 2009, Pages 2747-2754

Measuring and relating the electronic structures of nonmodel supported catalytic materials to their performance

Author keywords

[No Author keywords available]

Indexed keywords

ALLOY ELEMENT; BAND THEORY; CATALYTIC ACTIVITY; CATALYTIC MATERIALS; CATALYTIC PERFORMANCE; CHARGE REDISTRIBUTION; CHEMICAL CHARACTERISTIC; D ELECTRONS; D-BAND CENTERS; HETEROGENEOUS CATALYST; QUANTUM-CHEMICAL CALCULATION; SUPPORTED CATALYSTS; SURFACE ALLOYS;

EID: 67949089578     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja809291e     Document Type: Article
Times cited : (102)

References (37)
  • 28
    • 67949110294 scopus 로고    scopus 로고
    • In these calculations, the energies of various Sn/Ni structures, including those where Sn displaces Ni from the bulk, subsurface, or surface, were calculated using DFT. The calculated energies were an input into thermodynamic simulations that allowed us to identify the lowest-energy structure of Sn/Ni particles following the Wulf-Kaishev theorem. For the relevant particle sizes and Sn concentrations of interest, the Sn/Ni particles were dominated by the (111) facets with the Sn and Ni distribution shown in Figure 4
    • In these calculations, the energies of various Sn/Ni structures, including those where Sn displaces Ni from the bulk, subsurface, or surface, were calculated using DFT. The calculated energies were an input into thermodynamic simulations that allowed us to identify the lowest-energy structure of Sn/Ni particles following the Wulf-Kaishev theorem. For the relevant particle sizes and Sn concentrations of interest, the Sn/Ni particles were dominated by the (111) facets with the Sn and Ni distribution shown in Figure 4.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.