• 한국재료학회지
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• 제32권1호
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• pp.14-22
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• 2022

To improve light absorption ability in the visible light region and the efficiency of the charge transfer reaction, Pd nanoparticles decorated with reduced TiO₂ nanotube photocatalyst were synthesized. The reduced TiO₂ nanotube photocatalyst was fabricated by anodic oxidation of Ti plate, followed by an electrochemical reduction process using applied cathodic potential. For TiO₂ photocatalyst electrochemically reduced using an applied voltage of -1.3 V for 10 min, 38% of Ti⁴⁺ ions on TiO₂ surface were converted to Ti³⁺ ion. The formation of Ti³⁺ species leads to the decrease in the band gap energy, resulting in an increase in the light absorption ability in the visible range. To obtain better photocatalytic efficiency, Pd nanoparticles were decorated through photoreduction process on the surface of reduced TiO₂ nanotube photocatalyst (r10-TNT). The Pd nanoparticles decorated with reduced TiO₂ nanotube photocatalyst exhibited enhanced photocurrent response, and high efficiency and rate constant for aniline blue degradation; these were ascribed to the synergistic effect of the new electronic state of the TiO₂ band gap energy induced by formation of Ti³⁺ species on TiO₂, and by improvement of the charge transfer reaction.

• Nuclear Engineering and Technology
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• 제55권5호
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• pp.1519-1526
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• 2023

For the first time Aluminium-BariumeZinc oxide nanocomposite (ZABONC) was synthesized by solution combustion method where calcination was carried out at low temperatures (600℃) to study the electromagnetic (EM) (X/γ) radiation shielding properties. Further for characterization purpose standard techniques like PXRD, SEM, UV-VISIBLE, FTIR were used to find phase purity, functional groups, surface morphology, and to do structural analysis and energy band gap determination. The PXRD pattern shows (hkl) planes corresponding to spinel cubic phase of ZnAl₂O4, cubic Ba(NO₃)₂, α and γ phase of Al₂O₃ which clearly confirms the formation of complex nano composite. From SEM histogram mean size of nano particles was calculated and is in the order of 17 nm. Wood and Tauc's relation direct energy band gap calculation gives energy gap of 2.9 eV. In addition, EM (X/γ) shielding properties were measured and compared with the theoretical ones using standard procedures (NaI (Tl) detector and multi channel analyzer MCA). For energy above 356 keV the measured shielding parameters agree well with the theory, while below this value slight deviation is observed, due to the influence of atomic/crystallite size of the ZABONC. Hence synthesized ZABONC can be used as a shielding material in EM (X/γ) radiation shielding.

• 대한화학회지
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• 제26권4호
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• pp.195-204
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• 1982

n-부탄, n-부틸 라디칼, 그리고 테트라메틸렌 디라디칼(3중항)의 여러 기하학적 구조에 관하여 STO-3G 방법으로 얻은 고유값 및 고유함수 성질들을 반경험적인 MO계산으로 얻은 결과와 비교하여 보기 위하여 EHT, CNDO/2, MINDO/3, 그리고 MNDO계산을 수행하였다. 그 결과 n-부탄의 여러 형태에 대한 안정성 순서는 모든 방법에서 같았으며 일전자에너지항에 의존하였고 ${\pi}$-오비탈에너지 변화는 반경험적 계산에서 훨씬 중요함을 알았다. $(n-{\sigma}^{\ast})_{trans}$에서 $(n-{\sigma}{\ast})_{cis}$로 구조가 바뀔때 수반되는 hyperconjugation 에너지 변화는 EHT, CNDO/2, MINDO/3 계산에서 작게 계산된 반면에 MNDO 계산에서는 크게 계산되었다. 주로 $(n-{\sigma}{\ast})_{trans}$의 구조에 수반되는 매우 큰 핵간 반발에너지 때문에 $(n-{\sigma}{\ast})_{trans}$는 알짜 불안정화 효과를 나타내었다. Through-space 상호작용으로 디라디칼의 $n_1$ 및 $n_2$ 오비탈간의 에너지 차이 ${\Delta}E-{sp}$ 및 ${\Delta}{\varepsilon}={\varepsilon}_0$-${\varepsilon}_{av}$를 작게함을 알았다 : through-space 상호작용은 through-bond 상호작용과 반대의 효과를 나타내었다. 비교적 심하지 않은 NDO 근사를 사용한 MNDO법에서는 이러한 에너지 차이가 작아지는 효과가 확대되어 나타났다. 특히 ${\sigma}-{\sigma}{\ast}$ 및 $n-{\sigma}{\ast}$ 상호작용이 수반되는 경우에서는 일반적으로 반경험적 방법으로 계산한 오비탈 성질들은 STO-3G 방법으로 계산한 결과와 만족스럽게 일치 하였으나 고유값에 관여된 성질들은 만족스럽지 못함을 알았다.

• 대한화학회지
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• 제41권7호
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• pp.329-336
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• 1997

광음향 분광법을 이용하여 GaAs와 Si 반도체에서 운반자 운송특성을 연구하고 열확산도를 측정하였다. 변조주파수에 따른 반도체에 광음향신호와 위상으로부터 반도체에서의 운반자 특성이 낮은 주파수영역에서는 주로 순간적인 열원에 의하며, 높은 주파수영역에서는 비방사 벌크재결합과 비방사 표면재결합에 의한 효과임을 관찰하였다. GaAs와 같은 직접전이 밴드갭을 갖는 반도체의 경우 위의 세가지 광음향효과를 모두 나타내는 반면, Si과 같은 간접전이 밴드갭을 갖는 반도체의 경우 순간적인 열원에 의한 효과와 비방사 벌크재결합에 의한 효과만을 볼 수 있었다. 이러한 효과로 변조주파수에 따른 광음향신호의 위상에서 GaAs 반도체는 극소값을 보이는 반면 Si 반도체에서는 단조감소하는 것을 관찰할 수 있다. 아울러 광음향신호로부터 반도체 시료의 열확산도 ${\alpha}_s$는 GaAs의 경우 0.35 $\textrm{cm}^2/s$ 이고 Si의 경우 1.24 $\textrm{cm}^2/s$ 를 얻었다. 또한 광음향신호의 위상을 curve fitting하여 열확산도를 측정한 결과 광음향신호로부터 구한 값과 유사한 열확산도를 구할 수 있었다.

• 한국재료학회지
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• 제6권1호
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• pp.106-115
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• 1996

본 연구에서는 PET(PentaEthoxy Tanatalum:Ta(OC2H5)5) 유기금속 화합물 전구체를 사용하여 차세대 초고집적회로 제조시 고유전체 물질로 유망한 Ta2O5 박막을 열화학증착 방법에 의하여 증착하였다. 본 증착실험을 통하여 여러 가지 운속기체, 기판온도, 반응압력 등의 공정변수가 층덮힘에 미치는 영향을 고찰하였으며 Monte Carlo 전산모사 결과와 기판온도 변화에 따른 층덮힘 패턴의 변화에 대한 실험결과를 비교하여 부착계수를 산출하였다. 운송기체로는 N2, Ar, He을 바꿔가며 실험하였으며 He>N2>Artns으로 층덮힘이 양호한 것으로 나타났다. 이는 운송기체의 종류에 따라 운동량 확산도, 열 확산도, 물질 확산도 등의 이동현상 특성값들이 다르기 때문이라 생각된다. 기판온도의 증가는 운송기체의 종류에 관계없이 층덮힘을 악화시켰으며 도랑내부에서의 Knudsen 확산과 표면반응물의 탈착에 비해 표면반응이 보다 지배적인 역할을 담당함을 알 수 있었다. 또한 질소를 운송기체로 사용한 경우에 부착계수의 겉보기 활성화 에너지는 15.9Kcal/mol로 나타났다. 그리고 3Torr 이하에서 반응압력이 증가하는 반응압력이 증가하는 경우에는 물질 확산도의 감소 효과 때문에 층덮힘이 악화되었다. 본 연구결과 3Torr, 35$0^{\circ}C$에서 He 운송기체를 이용한 경우가 가장 우수한 층덮힘을 얻을 수 있는 최적 공정 조건임을 알 수 있었다.

• Bulletin of the Korean Chemical Society
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• 제24권4호
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• pp.494-498
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• 2003

The transition from aromatics to heteroaromatics is very attractive since it provides an extremely large structural variety, the chemical functionality as well as the possibilities for electronic tuning of the fullerene properties. A synthesis of heterofullerenes in macroscopic quantities is unknown however the spectrometric detection of $C_{59}B$ has been reported. The electronic structures of $C_{(60-2x)}(BN)_x$ systems, isoelectronic with $C_{60}$ have been explored by Extended Hukel, AM1 and ab initio methods. The polyhedral assembly energy are 7.7 kcal greater than $C_{60}$ when one B-N unit is substituted with C-C unit. The assembly energies are getting bigger if more B-N unit is introduced. We focus on HOMO-LUMO energy gap and the stability effects in $C_{(60-2x)}(BN)_x$ with different compositions of $(BN)_x$ moiety. The bonding properties of the substituent atoms were investigated in detail.

• Bulletin of the Korean Chemical Society
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• 제25권5호
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• pp.652-656
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• 2004

A new luminescent polymer, poly{1,4-phenylene-1,2-ethenediyl-2'-[2"-(4'"-octyloxyphenyl)-(5"-yl)-1",3",4"-oxadiazole]-1,4-phenylene-1,2-ethenediyl-2,5-bis-dodecyloxy-1,4-phenylene-1,2-ethenediyl} (Oxd-PPV), was synthesized by the Heck coupling reaction. Electron withdrawing pendant, conjugated 1,3,4-oxadiazole (Oxd), is on the vinylene unit. The band gap of the polymer figured out from the UV-visible spectrum was 2.23 eV and the polymer film shows bright yellow emission maximum at 552 nm. The electroluminescence (EL) maximum of double layer structured device (ITO/PEDOT:PSS/Oxd-PPV/Al) appeared at 553 nm. Relative PL quantum yield of Oxd-PPV film is 3.6 times higher than that of MEH-PPV film. The HOMO and LUMO energy levels of Oxd-PPV figured out from the cyclic voltammogram and the UV-visible spectrum are -5.32 and -3.09 eV, respectively, so that more balanced hole and electron injection efficiency can be expected compared to MEH-PPV. A double layer EL of Oxd-PPV has an maximum efficiency of 0.15 cd/A and maximum brightness of 464 cd/$m^2$.

• 한국수소및신에너지학회논문집
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• 제15권2호
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• pp.119-128
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• 2004

DME(Dimethyl Ether) was directly produced from the synthesis gas using the slurry phase reactor. The catalyst for DME production prepared two types (A type; Cu:Zn:Al=57:33:10, B type; Cu:Zn:Al=40:45:15, molar ratio). It was evaluated for the effect of the reaction medium oil using the small size slurry phase reactor. DME production yield and the methanol selectivity decreased in the order: n-hexadecane oil> mineral oil> therminol oil. The long-term test of DME production was carried out using A and B type catalyst, and n-hexadecane oil and mineral oil, respectively. It was confirmed that the use of A type for the catalyst and n-hexadecane for the reaction medium oil was very useful for the viewpoint of the DME production form the synthesis gas.

• 대한화학회지
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• 제62권2호
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• pp.106-112
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• 2018

Ice-binding proteins have an affinity for ice. They create a gap between the melting and freezing points by inhibiting the growth of ice, known as thermal hysteresis (TH). Interestingly, moderately active LeIBP and hyperactive FfIBP are almost identical in primary and tertiary structures, but differ in TH activity. The TH of FfIBP is tenfold higher than that of LeIBP, due to a subtle difference in their ice-binding motifs. To further evaluate the difference in TH, the interactions were investigated by ice-etching and molecular docking. Ice-etching showed that FfIBP binds to the primary and secondary prism, pyramidal, and basal planes; previously, LeIBP was found to bind to the basal and primary prism planes. Docking analysis using shape complementarity (Sc) showed that the hyperactive FfIBP had higher Sc values for all four ice planes than LeIBP, which is comparable with TH. Docking can be used to describe the hyperactivity of IBPs.

• Bulletin of the Korean Chemical Society
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• 제34권4호
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• pp.1188-1194
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• 2013

Transparent $TiO_2$ thin films have been prepared by sol-gel spin coating method. The sols used for deposition of thin films were prepared with different ethanol content. The effect of ethanol (solvent) concentration and annealing temperature on the performance of $TiO_2$ thin film solar cells has been studied. The results indicate that the as deposited films are amorphous in nature. $TiO_2$ thin films annealed at temperatures above $350^{\circ}C$ exhibited crystalline nature with anatase phase. The results also indicated that the crystallinity of the films improved with increase of annealing temperature. The high resolution transmission electron microscope images showed lattice fringes corresponding to the anatase phase of $TiO_2$. The band gap of the deposited films has been found to decrease with increase in annealing temperature and increase with increase in ethanol concentration. The dependents of photovoltaic efficiency of the dye-sensitized $TiO_2$ thin film solar cells (DSSCs) with the amount of ethanol used to prepare thin films was determined from photocurrent-voltage curves.