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Volumn 77, Issue 2, 2008, Pages

Electrode dynamics from first principles

Author keywords

Dynamics of water molecule; Electrochemical reaction; First principles molecular dynamics simulation; Metal solution interface; Surface catalysis

Indexed keywords


EID: 54349097258     PISSN: 00319015     EISSN: 13474073     Source Type: Journal    
DOI: 10.1143/JPSJ.77.024802     Document Type: Article
Times cited : (131)

References (32)
  • 3
    • 54349084133 scopus 로고    scopus 로고
    • N. M. Marković and P. N. Ross, Jr.: Surf. Sci. Rep. 45 (2002) 117.
    • N. M. Marković and P. N. Ross, Jr.: Surf. Sci. Rep. 45 (2002) 117.
  • 18
    • 54349099311 scopus 로고    scopus 로고
    • We regard a hydrogen bond as being formed when the O-O distance of adjacent water molecules is smaller than 3.5 Å and the angle between the O-H vector of one molecule and the O-O vector is smaller than 30-°
    • We regard a hydrogen bond as being formed when the O-O distance of adjacent water molecules is smaller than 3.5 Å and the angle between the O-H vector of one molecule and the O-O vector is smaller than 30-°.
  • 21
    • 54349107972 scopus 로고    scopus 로고
    • This is reflected in the atomic charge of the O site. It reaches approximately -0.65 e, which is closer to that in a water molecule, 0.7 e, compared to that in a hydronium ion in the bulk, 0.53 e
    • This is reflected in the atomic charge of the O site. It reaches approximately -0.65 e, which is closer to that in a water molecule, -0.7 e, compared to that in a hydronium ion in the bulk, -0.53 e.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.