Theoretical Studies on Electronic Structures and Chemical Indices of the Active Site of Oxygenated and Deoxygenated Hemerythrin

2008 ◽  
Vol 81 (1) ◽  
pp. 91-102 ◽  
Author(s):  
Yu Takano ◽  
Hiroshi Isobe ◽  
Kizashi Yamaguchi
Keyword(s):  
Active Site ◽  
Electronic Structures ◽  
Theoretical Studies

Theoretical studies on the magnetic interaction and reversible dioxygen binding of the active site in hemocyanin

2001 ◽  
Vol 335 (5-6) ◽  
pp. 395-403 ◽  
Author(s):  
Yu Takano ◽  
Shigehiro Kubo ◽  
Taku Onishi ◽  
Hiroshi Isobe ◽  
Yasunori Yoshioka ◽  
...  
Keyword(s):  
Active Site ◽  
Magnetic Interaction ◽  
Theoretical Studies

Theoretical studies on the geometrical and electronic structures of N-methyle-3,4-fulleropyrrolidine

2008 ◽  
Vol 862 (1-3) ◽  
pp. 98-104 ◽  
Author(s):  
CaiRong Zhang ◽  
WanZhen Liang ◽  
HongShan Chen ◽  
YuHong Chen ◽  
ZhiQiang Wei ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Theoretical Studies

scholarly journals Theoretical Studies on the Geometries and Electronic Structures of the (111) Surfaces of Transition-Metal Carbides

2003 ◽  
Vol 19 (01) ◽  
pp. 40-45
Author(s):  
Zhang Yong-Fan ◽  
◽  
Li Jun-Qian ◽  
Ding Kai-Ning ◽  
Chen Wen-Kai ◽  
...  
Keyword(s):  
Transition Metal ◽  
Electronic Structures ◽  
Theoretical Studies ◽  
Metal Carbides ◽  
Transition Metal Carbides

Theoretical Studies on the Electronic Structures and Optical Properties of Tri-aryl End-capped Terthiophene Derivatives

2010 ◽  
Vol 28 (10) ◽  
pp. 1907-1914 ◽  
Author(s):  
Ni Wei ◽  
Wenliang Wang ◽  
Shiwei Yin ◽  
Song Du ◽  
Weina Wang
Keyword(s):  
Optical Properties ◽  
Electronic Structures ◽  
Theoretical Studies

Electronic Structures of Non-Pt Carbon Alloy Catalysts for Polymer Electrolyte Membrane Fuel Cells Revealed by Synchrotron Radiation Analyses

2011 ◽  
Vol 1318 ◽  
Author(s):  
Masaharu Oshima ◽  
Hideharu Niwa ◽  
Makoto Saito ◽  
Masaki. Kobayashi ◽  
Koji Horiba ◽  
...  
Keyword(s):  
Fuel Cells ◽  
Polymer Electrolyte ◽  
Active Site ◽  
Electronic Structures ◽  
Polymer Electrolyte Membrane ◽  
Pt Catalysts ◽  
X Ray ◽  
Electrolyte Membrane ◽  
X Ray Absorption ◽  
Alloy Catalysts

ABSTRACTThe oxygen reduction reaction (ORR) mechanism of non-Pt catalysts was elucidated by investigating electronic structures of carbon alloy catalysts (CACs) for polymer electrolyte membrane fuel cells (PEMFC). For metal phthalocyanine-based carbon alloy catalysts with 1-2% of nitrogen and less than 0.1% of Co or Fe, photoelectron spectroscopy, X-ray absorption spectroscopy (XAS), and X-ray Absorption Fine Structure (XAFS) have revealed that Co or Fe metal sites are not the ORR active site, whereas the carbon atoms adjacent to graphitic nitrogens at a zigzag edge of graphite may act as the ORR active site, which is in good agreement with first principles calculations. These studies have also revealed that the zigzag edges, detected as a XAS shoulder component, are well evolved for catalysts pyrolyzed at 600°C, which show the maximum ORR activity. Based on these analyses, we have realized significantly improved carbon alloy based ORR performance, up to about 70 % of that with Pt catalysts. Further, to analyze the electronic structure of CACs during operation, we constructed a new in situ soft X-ray emission spectroscopy system with very high energy resolution (ΔE) of 120 meV at 640 eV at the University of Tokyo beamline BL07LSU in SPring-8.

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