• Journal of the Korean Ceramic Society
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• v.46 no.6
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• pp.695-699
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• 2009

We studied the transfer of oxygen vacancy and proton in Y-doped BaZr$O_3$ (BYZ) using density functional theory (DFT). An oxygen vacancy was generated in the $2{\times}2{\times}2$ BYZ superstructure by replacing two Zr atoms with two Y atoms to satisfy the charge neutrality condition. The O vacancy transfer between the first and second nearest O atom sites from a Y atom showed the lowest activation energy barrier of 0.42 eV, compared to the other transfers between first and first, and second and second in the superstructure. Two protons were inserted in the structure by adding a proton and hydroxyl that were supplied by the dissociation of a water molecule. The two protons bonded to the first and second nearest O atoms were energetically the most favorable. The activation energy barrier for a proton transfer in the structure was 0.51 eV, when either proton transferred to its neighbor O atom. This value was well matched with the experimentally determined one.

• Journal of the Korean Ceramic Society
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• v.47 no.1
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• pp.71-74
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• 2010

We have investigated protonic conduction in highly dense (>98%) polycrystalline Y-doepd $BaZrO_3$ (BYZ) ceramic with an average grain size of ~85 nm. It is observed that the protonic conductivity across the grain boundaries in this nano-crystallilne BYZ (n-BYZ) is significantly higher than the microcrystalline counterpart. Such a remarkable enhancement in grain boundary conductivity results in high overall conductivity that may allow this chemically stable protonic conductor to serve as a solid electrolyte for low-temperature solid oxide fuel cell applications.

• Electrical & Electronic Materials
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• v.8 no.2
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• pp.190-195
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• 1995

Temperature dependences of the dielectric constant K(T), remanent polarization $P_{r}$, (T), effective birefringence overbar .DELTA.n(T), transmitted light intensity and quadratic electro optic coefficient R(T) of the two-stage sintered xBa(L $a_{1}$2/N $b_{1}$2/) $O_{3}$-(1-x)Pb(Z $r_{y}$ $Ti_{1-y}$) $O_{3}$(x=0.085, 0.09, 0.40.leq.y.leq.0.70) ceramics were investigated. Increasing the PbZr $O_{3}$ contents, the crystal structure of a specimen was changed from a tetragonal phase to a rhombohedral and cubic phase, and the phase transition was showed a diffuse phase transition(DPT) characteristics. In the compositions which located on the PE-FE phase boundary, the discrepancy was observed between the Curie temperature and temperature which a microscopic polarization and effective birefringence were disappeared.red.d.

• Korean Journal of Materials Research
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• v.7 no.6
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• pp.536-544
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• 1997

본연구는 45 BaO-20B$_{2}$O$_{3}$-35Fe$_{2}$o$_{3}$(wt%)의 조성의 유리에 핵형성제로서 TiO$_{2}$또는 ZrO$_{2}$를 첨가한 조성에서는 barium ferrite(BaFe$_{12}$O$_{19}$)가 결정화되었다. TiO$_{2}$를 9wt%첨가한 조성에 대하여 활성화에너지와 진동수는 각각 235.45kJ/mol, 진동수 6.89x$10^{17}$S$^{-1}$이었으며, Avrami지수는 1$\leq$n $\leq$로서 일방향의 결정성장으로 나타났다. 또한, ZrO$_{2}$9wt% 첨가 조성에서는, 활성화에너지와 진동수는 각각 173.86kJ/mol, 2.65x$10^{14}$S$^{-1}$이었으며, Avrami지수는 2$\leq$n$\leq$3로서 이방향의 결정성장을 나타내었다.내었다.

• Transactions of the Korean hydrogen and new energy society
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• v.21 no.4
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• pp.271-277
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• 2010

$(Ba(Zr_{0.85}Y_{0.15})O_{3-\delta})$ oxide, showing high protonic conductivity at high temperatures and good chemical stability with $CO_2$ are referred to as hydrogen separation membrane. For high efficiency of hydrogen separation ($H_2$ flux and selectivity) and low fabrication cost, ultimate thin and dense BZY-Ni layer has to be coated on a porous substrate such as $ZrO_2$. Aerosol depostion (AD) process is a novel technique to grow ceramic film with high density and nano-crystal structure at room-temperature, and may be applicable to the fabrication process of AD integration ceramic layer effectively. XRD, SEM, X-ray mapping measurements were conducted in order to analyze the characteristics of BZY-Ni membrane fabricated by AD process. it is observed that it is homogeneous distribution for BZY-Ni. The result of $H_2$ permeation rate suggests that BZY-Ni composite is higher than BZY.

• Korean Journal of Metals and Materials
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• v.49 no.12
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• pp.977-982
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• 2011

Migration and interaction of multi-protons in a zinc-doped barium zirconate (Zn-doped $BaZrO_3$) super cell were investigated using a density functional theory. O ions in the super cell form interconnected octahedrons with Zr or Zn ions positioned in their centers and Ba ions positioned among the eight octahedrons. When one proton was added to the super cell, the energy barrier of 0.80 eV for proton transfer from the first to second nearest O ion sites from the Zn ion reached its highest value. When two protons were added to the super cell, the two protons preferred the first nearest O ions from the Zn ion. The two protons were accommodated by pushing the neighboring Zn ion further away from the center of the octahedron. Energy barriers for proton transfer from the Zn-octahedron to the neighboring Zr-octahedron were spread in the range of 0.36 ~ 1.02 eV.

• Proceedings of the Materials Research Society of Korea Conference
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• 1997.05a
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• pp.62-62
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• 1997

• Bulletin of the Korean Chemical Society
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• v.16 no.10
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• pp.908-911
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• 1995

The EPR spectra of Cu-or Zr-doped BaTiO3 ceramics exhibited absorption signals with g∥=2.380 and g⊥=2.063 which are assigned to Ba1+(Ba2+ + e'→Ba1+) ion reduced by an electron that was produced from the oxygen vacancy (VO..). The intensity of these signals decreased as the temperature increased indicating that Ba1+ was changed to Ba2+ as the temperature increased. These ceramics also showed the EPR signal with g=1.997 around TC which arises from ionized Ba-vacancies, VBa'(VBa + e'→VBa'. In the orthorhombic and tetragonal phase region g=1.997 signal was not seen. The electrons generating from the oxidation of Ba1+ and ionized Ba-vacancies may contribute to a space charge which is responsible for a dielectric relaxation of these samples.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2008.11a
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• pp.205-205
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• 2008

PZT 세라믹은 우수한 유전 및 압전특성을 갖고 있어 변압기, 센서 및 엑츄에이터 등에 널리 응용되고 있다. 그러나, 우수한 특성에도 불구하고 PZT세라믹스의 소결시 PbO의 높은 유독성 및 휘발로 인하여 환경오염을 야기 시킨다. 그러므로 PbO로 구성된 세라믹을 대체하기 위한 우수한 압전특성을 가진 비납계 세라믹스 개발이 연구의 주류를 이루고 있다. 그 중 비납계 NKN와 BZT는 대체물질로 많이 관심을 받고 있다. 이는 일반적인 NKN조성은 우수한 압전성과 높은 큐리온도를 가지고 있을 뿐만 아니라, BZT조성의 Zr성분이 큐리온도를 낮추거나 유전특성을 졸게 하여 유전율 곡선을 완화하게 하는 특징이 있다. 하지만 NKN은 $1140^{\circ}C$이상의 소결온도에서 K의 휘발특성으로 인해 소성 후에도 주변의 수분을 흡수하는 조해성이 발생하는 문제가 발생한다. 그래서 본 연구에서는 낮은 온도에서 NKN계 세라믹스의 밀도를 증가시킬 뿐만 아니라, 우수한 유전 및 압전특성을 갖는 세라믹스를 제조하고자 비납계 $0.94(K_{0.5}Na_{0.5})NbO_3-0.06Ba(Zr_{0.05}Ti_{0.95})O_3$ (NKN-BZT)의 조성을 사용하였고 소결조제로는 $MnO_2$, NiO, $Bi_2O_3$, ZnO, $Li_2CO_3$, CuO등을 변화주어 유전 및 압전 특성을 알아보았다.

• Bulletin of the Korean Chemical Society
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• v.34 no.7
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• pp.2073-2080
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• 2013

In this study the effects of adding alkaline-earth (IIA) metal oxides to NiZr-loaded Zeolite Y catalysts were investigated on hydrogen rich production by ethanol steam reforming (ESR). Four kinds of alkaline-earth metal (Mg, Ca, Sr, or Ba) oxides of 3.0% by weight were loaded between the $Ni_6Zr_4O_{14}$ main catalytic species and the microporous Zeolite Y support. The characterizations of these catalysts were examined by XRD, TEM, $H_2$-TPR, $NH_3$-TPD, and XPS. Catalytic performances during ESR were found to depend on the basicity of the added alkaline-earth metal oxides and $H_2$ production and ethanol conversion were maximized to 82% and 98% respectively in 27($Ni_6Zr_4O_{14}$)3MgO/70Zeolite Y catalyst at $600^{\circ}C$. Many carbon deposits and carbon nano fibers were seen on the surface of $30Ni_6Zr_4O_{14}$/70Zeolite Y catalyst but lesser amounts were observed on alkaline-earth metal oxide-loaded 27($Ni_6Zr_4O_{14}$)3MO/70Zeolite Y catalysts in TEM photos after ESR. This study demonstrates that hydrogen yields from ESR are closely related to the acidities of catalysts and that alkaline-earth metal oxides reduce the acidities of 27($Ni_6Zr_4O_{14}$)3MO/70Zeolite Y catalysts and promote hydrogen evolution by preventing progression to hydrocarbons.