臺灣博碩士論文加值系統

　　CCl4不僅會嚴重破壞臭氧層，亦會造成人體肝、腎的損壞及引發致癌的危險，雖然CCl4在高溫氧化下可被完全分解，但冷卻過程可能會產生有毒之副產物例如戴奧辛等。超臨界流體的低介電常數使得鹽類溶解度大幅降低，CCl4具與鑽石相同的sp3結構，因此在超臨界流體中，鹼金屬離子(如Na+)可使CCl4的C-Cl鍵分離形成鹽類沈澱，而C原子聚集並且維持sp3結構而終形成鑽石。
　　密度泛涵理論計算結果顯示，鹼金屬離子(Li+, Na+, and K+) 可促使CCl4的C-Cl鍵分離，鑽石則可能經由中間產物C2Cl6而生長。在超臨界(SC) CCl4中，Na2C2O4與SC-CCl4反應之主要產物為氯化鈉、二氧化碳及碳粒。碳粒的結構以類鑽碳為主及少量石墨與晶粒大小約1-2奈米之奈米鑽石。在623-673 K，反應12-24小時後，Na2C2O4消耗量高達87-100 %，然而拉曼光譜分析顯示碳粒中sp2結構之含量隨著反應溫度及時間而增加。Na2C2O4表面之鈉離子有助於SC-CCl4之碳氯鍵分離並形成氯化鈉沉積，Na2C2O4表面也可能進行重組過程使Na2C2O4與SC-CCl4可以繼續反應，而奈米鑽石及類鑽碳則在Na2C2O4表面生長。另外，在SC-CCl4中，不同金屬陽離子（Na+, K+ and Ca2+）也有利於碳氯鍵分離並形成氯鹽。
　　另也，添加觸媒(鐵粉及鎳粉)也可縮短反應時間並提碳粒的生成量，實驗結果顯示，溫度573-673 K反應1小時後，Na2C2O4消耗量為51-95 %，碳粒中sp3結構之含量亦增加，顯示觸媒不僅可以提高碳之生成量亦有利於sp3結構的生成。
　　在超臨界水(SCW)中，CCl4在673-773 K及25-27 MPa反應1小時生成大量類鑽碳及少部分石墨及鑽石，其中鑽石晶粒大小約1-2 nm。在673-773 K及25-27 MPa之SCW中，鹽類的低溶解度及水的低介電常數(1.7-2.8)使鈉離子與CCl4之氯原子間的作用力提高，因此鈉離子會抓取氯原子而形成氯化鈉沈澱，Na2C2O4則轉移電子至CCl4。氯離子及超臨界水中產生的氫氣有助於碳原子形成鑽石。

　　CCl4 may cause catalytically depletion of ozone in the stratosphere. CCl4 may lead to kidney and liver damage, and is possibly carcinogenic to humans. Chlorine-containing wastes may be decomposed completely via high-temperature thermal oxidation. Undesirable by-products such as dioxins may be formed especially during cooling of the flue gases. Because of low dielectric constants, metal salts may possess low solubility of metal salts in SCFs (supercritical fluids). Chlorine in CCl4 may be abstracted by alkali cations due to formation of low solubility alkali salts in SCFs. As Cl in CCl4 is abstracted by alkali cations in SCFs, C atoms may be aggregated and form sp3 diamond carbons.
　　The DFT calculations revealed that the alkali cations (Li+, Na+, and K+) may enhance the dissociation of C-Cl bonds of CCl4. The C2Cl6 intermediate may be yielded during formation of diamond. Experimentally, carbon, CO2 and NaCl were the main products in SC-CCl4 in the presence of Na2C2O4. A great quantity of DLCs and a small amount of diamond and graphite were found in the carbon products. The crystallite size of diamonds was about 1-2 nm. Disappearance of Na2C2O4 (87-100 %) were also found at 623-673 K for 12-24 hours. Nevertheless, a decrease of the sp3/sp2 ratios in carbon products was observed in Raman spectra. It seems that the sodium cations of Na2C2O4 may enhance the dissociation of C-Cl bonds in SC-CCl4 and form NaCl. Reconstruction on the surfaces of Na2C2O4 enables the reaction of Na2C2O4 with CCl4 to proceed. The growth of NCDs or DCLs may occur on the surface of Na2C2O4. In addition, different metal cations (Na+, K+ and Ca2+) were also proved to enhance the dissociation of C-Cl bonds in CCl4 and lead to the formation of metal halides. In addition, in the presence of catalysts such as iron or nickel powder, disappearance of Na2C2O4 (51-95 %) was enhanced at 573-673 K for one hour in SC-CCl4. The catalysts not only enhanced the dissociation of CCl4, but also reduce the activation energy for the formation of sp3 species of carbon.
　　In supercritical water (SCW), at 673-773 K and 25-27 MPa for one hour, a large amount of DLCs and a small amount of diamond with 1-2 nm or graphite were observed in carbon products. Due to the low solubility of metal salts and low dielectric constants (1.7-2.8) in SCW at 673-773 K and 25-27 MPa, Na+ (Na2C2O4) in SCW may abstract Cl in CCl4 to form NaCl. Electron may transfer from oxalate to CCl4. Chlorine and high concentration of H2 may induce the aggregated C atoms to form diamond in SCW.

摘要.......................................................................I
Abstract.................................................................III
誌謝.......................................................................V
Content...................................................................VI
List of Figures.........................................................VIII
List of Tables.............................................................X
CHAPTER 1 INTRODUCTION......................................................1
CHAPTER 2 LITERATURE SURVEY.................................................3
2.1. Chlorinated organics..............................................3
2.2. Diamond and Nano-crystalline diamond..............................6
2.3. Synthesis of diamond..............................................7
2.4. Supercritical water...............................................9
2.4.1. Physical and chemical properties of supercritical water...........9
2.4.2. Applications of supercritical water..............................18
2.4.3. Corrosion in supercritical water.................................25
CHAPTER 3 EXPERIMENTAL METHODS.............................................33
3.1. Reaction systems.................................................33
3.2. The procedure of experiments.....................................36
3.3. Analyses of nano-crystalline diamonds............................39
CHAPTER 4 RESULTS AND DISCUSSION...........................................43
4.1. Density Functional Theory calculations for formation of diamonds or DLCs in supercritical fluids.............................................43
4.2. Synthesis of nanocrystalline diamonds in supercritical CCl4......49
4.3. Synthesis of nanocrystalline diamonds in SCW.....................70
CHAPTER 5 CONCLUTION.......................................................81
Reference.................................................................82

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