Browsing by Author "Chang, Jee-Gong"

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Adsorption configurations and energetics of BClx (x=0-3) on TiO2 anatase (101) and rutile (110) surfaces
(2007-07-26)
Chang, Jee-Gong
;
Wang, Jenghan
;
Lin, M. C.
;
應用化學系分子科學碩博班
;
Institute of Molecular science
This study investigates the adsorption and reactions of boron trichloride and its fragments (BClx) on the TiO2 anatase (101) and rutile (110) surfaces by first-principles calculations. The results show that the possible absorbates on the TiO2 anatase and rutile surfaces are very similar. The single- and double-site adsorption configurations are found for both anatase and rutile surfaces. The particular adsorbate feature on the anatase surface is its in-plane double-site adsorption by Ti and O from its sawtooth surface. The potential energy surface shows that BCl3 can be adsorbed on the O site for both the anantase and rutile surfaces and the most of the BClx reaction on both anatase and rutile surfaces are endothermic, except for the dissociative reaction on the rutile surface. The energy levels of the BClx reactions between the anatase and rutile surfaces show that the rutile surface has lower energy levels than those of anatase surface. This result reveals that the BClx dissociative adsorption more easily occurs on rutile surface than on anatase surface.
Computational study on kinetics and mechanisms of unimolecular decomposition of succinic acid and its anhydride
(2008-07-24)
Chen, Hsin-Tsung
;
Chang, Jee-Gong
;
Musaev, Djamaladdin G.
;
Lin, M. C.
;
應用化學系分子科學碩博班
The mechanisms and kinetics of unimolecular decomposition of succinic acid and its anhydride have been studied at the G2M(CC2) and microcanonical RRKM levels of theory. It was shown that the ZsgsZ conformer of succinic acid, with the Z-acid form and the gauche conformation around the central C-C bond, is its most stable conformer, whereas the lowest energy conformer with the E-acid form, ECGsZ, is only 3.1 kcal/mol higher in energy than the ZsgsZ. Three primary decomposition channels of succinic acid producing H2O + succinic anhydride with a barrier of 51.0 kcal/mol, H2O + OCC2H3COOH with a barrier of 75.7 kcal/mol and CO2 + C2H5COOH with a barrier of 71.9 kcal/mol were predicted. The dehydration process starting from the ECGCZ-conformer is found to be dominant, whereas the decarboxylation reaction starting from the ZsgsZ-conformer is only slightly less favorable. It was shown that the decomposition of succinic anhydride occurs via a concerted fragmentation mechanism (with a 69.6 kcal/mol barrier), leading to formation of CO + CO2 + C2H4 products. On the basis of the calculated potential energy surfaces of these reactions, the rate constants for unimolecular decomposition of succinic acid and its anhydride were predicted. In addition, the predicted rate constants for the unimolecular decomposition Of C2H5COOH by decarboxylation (giving C2H6 + CO2) and dehydration (giving H3CCHCO + H2O) are in good agreement with available experimental data.
Computational study on the kinetics and mechanisms for the unimolecular decomposition of formic and oxalic Acids
(2007-07-26)
Chang, Jee-Gong
;
Chen, Hsin-Tsung
;
Xu, Shucheng
;
Lin, M. C.
;
應用化學系分子科學碩博班
The kinetics and mechanisms for the unimolecular decomposition reactions of formic acid and oxalic acid have been studied computationally by the high-level G2M(CC1) method and microcanonical RRKM theory. There are two reaction pathways in the decomposition of formic acid: The dehydration process starting from the Z conformer is found to be the dominant, whereas the decarboxylation reaction starting from the E conformer is less competitive. The predicted rate constants for the dehydration and decarboxylation reactions are in good agreement with the experimental data. The calculated CO/CO2 ratio, 13.6-13.9 between 1300 and 2000 K, is in close agreement with the ratio of 10 measured experimentally by Hsu et al. (In The 19th International Symposium on Combustion; The Combustion Institute: Pittsburgh, PA, 1983; p 89). For oxalic acid, its isomer with two intramolecular hydrogen bonds is the most stable structure, similar to earlier reports. Two primary decomposition channels of oxalic acid producing CO2 + HOCOH with barriers of 33-36 kcal/mol and CO2 + CO + H2O with a barrier of 39 kcal/mol were found. At high temperatures, the latter process becomes more competitive. The rate constant predicted for the formation of CO2 and HOCOH (the precursor of HCOOH) agrees well with available experimental data. The mechanism for the isomerization of HOCOH to HCOOH is also discussed.
Kinetics and Mechanisms for the Adsorption, Dissociation, and Diffusion of Hydrogen in Ni and Ni/YSZ Slabs: A DFT Study
(2012-04-03)
Weng, Meng Hsiung
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Chen, Hsin-Tsung
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Wang, Yao-Chun
;
Ju, Shin-Pon
;
Chang, Jee-Gong
The adsorption, dissociation, and diffusion of hydrogen in Ni(100) and Ni(100)/YSZ(100) slabs with two different interfaces (Ni/cation and Ni/O interface) have been studied by the density functional theory (DFT) with the Perdew-Wang functional. The H-2 molecule is found to preferentially absorb on a Top (T) site with side-on configuration on the Ni(100) surface, while the H-atom is strongly bound at a fcc Hollow (H) site. The barrier for the H-2 dissociation on both surfaces is calculated to be only similar to 0.1 eV. The potential energy pathways of H diffusion on pure Ni and Ni/YSZ with the two different interfaces are studied. Our calculated results show that the H-atom diffusion occurs via surface path rather than the bulk path. For the bulk path in Ni/YSZ, H-atom migration can occur more readily at the Ni/cation interface compared to the Ni/O interface. The existence of vacancy in the interface region is found to improve the mobility of H-atoms at the interface of Ni/YSZ slab. The rate constants for hydrogen dissociation and diffusion in pure Ni and Ni/YSZ are predicted.
Surface morphological and nanomechanical properties of PLD-derived ZnO thin films
(2008-05-01)
Jian, Sheng-Rui
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Teng, I-Ju
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Yang, Ping-Feng
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Lai, Yi-Shao
;
Lu, Jian-Ming
This study reports the surface roughness and nanomechanical characteristics of ZnO thin films deposited on the various substrates, obtained by means of atomic force microscopy (AFM), nanoindentation and nanoscratch techniques. ZnO thin films are deposited on (a- and c-axis) sapphires and (0001) 6H-SiC substrates by using the pulsed-laser depositions (PLD) system. Continuous stiffness measurements (CSM) technique is used in the nanoindentation tests to determine the hardness and Young's modulus of ZnO thin films. The importance of the ratio (H/E-film) of elastic to plastic deformation during nanoindentation of ZnO thin films on their behaviors in contact-induced damage during fabrication of ZnO-based devices is considered. In addition, the friction coefficient of ZnO thin films is also presented here.