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RISS 인기검색어
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- 저자 : Judai, (검색결과 3 건)
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Boo, Bong Hyun,Kang, Sukmin,Furuya, Ari,Judai, Ken,Nishi, Nobuyuki Korean Chemical Society 2013 Bulletin of the Korean Chemical Society Vol.34 No.11
Infrared multiphoton dissociation (IRMPD) spectra of various protonated 1,2-diaminoethane-water clusters DAE-$H^+-(H_2O)_n$ (n = 1-6) were measured in the wavelength range of 3000-3800 $cm^{-1}$. The IRMPD spectra of the well separated ionic clusters were simulated by the MP2 method employing various basis sets. Comparison of the IRMPD spectra with the theory indicates that each cluster may exist as several low-lying conformers, and the sum spectra of the various conformers reveal almost one to one correspondence between theory and experiment. Free N-H and O-H stretches are observed in the ranges of 3400-3500 and 3600-3800 $cm^{-1}$, respectively. The $O-H{\cdots}N$ and $N-H{\cdots}O$ stretches are, however, observed in the broad region of 3000-3600 $cm^{-1}$. The theoretical calculations on DAE-$H^+-(H_2O)_n$ (n = 1-4) show gradual decrease of the average binding energy between DAE-$H^+$ and $H_2O$ as the cluster size increases, attaining the lowest value of 55 kJ/mol when n = 4. We found a low energy barrier of 21 kJ/mol to the isomerization converting the lowest energy cluster of DAE-$H^+-(H_2O)_n$ to the second lowest one.
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부봉현,Sukmin Kang,Ari Furuya,Ken Judai,Nobuyuki Nishi 대한화학회 2013 Bulletin of the Korean Chemical Society Vol.34 No.11
Infrared multiphoton dissociation (IRMPD) spectra of various protonated 1,2-diaminoethane-water clusters DAE-H+-(H2O)n (n = 1-6) were measured in the wavelength range of 3000-3800 cm−1. The IRMPD spectra of the well separated ionic clusters were simulated by the MP2 method employing various basis sets. Comparison of the IRMPD spectra with the theory indicates that each cluster may exist as several low-lying conformers, and the sum spectra of the various conformers reveal almost one to one correspondence between theory and experiment. Free N-H and O-H stretches are observed in the ranges of 3400-3500 and 3600-3800 cm−1, respectively. The O-HLN and N-HLO stretches are, however, observed in the broad region of 3000-3600 cm−1. The theoretical calculations on DAE-H+-(H2O)n (n = 1-4) show gradual decrease of the average binding energy between DAE-H+ and H2O as the cluster size increases, attaining the lowest value of 55 kJ/mol when n = 4. We found a low energy barrier of 21 kJ/mol to the isomerization converting the lowest energy cluster of DAE-H+-H2O to the second lowest one.
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Tang, X.,Schneider, J.,Dollinger, A.,Luo, Y.,Wö,rz, A. S.,Judai, K.,Abbet, S.,Kim, Y. D.,Gantefö,r, G. F.,Fairbrother, D. H.,Heiz, U.,Bowen, K. H.,Proch, S. The Royal Society of Chemistry 2014 Physical chemistry chemical physics Vol.16 No.14
<P>Recent research in heterogeneous catalysis, especially on size-selected model systems under UHV conditions and also in realistic catalytic environments, has proved that it is necessary to think in terms of the exact number of atoms when it comes to catalyst design. This is of utmost importance if the amount of noble metal, gold in particular, is to be reduced for practical reactions like CO oxidation. Here it is shown that on TiO<SUB>2</SUB> only Au<SUB>6</SUB> and Au<SUB>7</SUB> clusters are active for CO oxidation which holds for the single crystal, thin films, and titania clusters deposited on HOPG. Size-selected cluster deposition and TPD methods have been employed to investigate the CO oxidation activity of Au<SUB><I>n</I></SUB>/TiO<SUB>2</SUB> systems which are compared to recent results reported by Lee <I>et al.</I> to form a consistent picture in which only two species can be regarded as “active”. The efficiency of investigated Au<SUB><I>n</I></SUB>/(TiO<SUB>2</SUB>)<SUB>93</SUB>/HOPG composite materials is attributed to carbon-assisted oxygen spillover from gold to support particles and across grain boundaries.</P> <P>Graphic Abstract</P><P>The probability of creating CO oxidation-active species on TiO<SUB>2</SUB> is very small since only Au<SUB>6</SUB> and Au<SUB>7</SUB> are catalytically active. <IMG SRC='http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/image/GA?id=c4cp00160e'> </P>
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