Chem. J. Chinese Universities ›› 2017, Vol. 38 ›› Issue (9): 1602.doi: 10.7503/cjcu20170259
• Physical Chemistry • Previous Articles Next Articles
WANG Junkai, HAN Lei, HUANG Liang, ZHANG Haijun*(), LI Junyi, LI Saisai
Received:
2017-04-24
Online:
2017-09-10
Published:
2017-08-25
Contact:
ZHANG Haijun
E-mail:zhanghaijun@wust.edu.cn
Supported by:
CLC Number:
TrendMD:
WANG Junkai, HAN Lei, HUANG Liang, ZHANG Haijun, LI Junyi, LI Saisai. Density Functional Theory Calculation and Experimental Study of Catalytic Synthesis SiC Nano Powders†[J]. Chem. J. Chinese Universities, 2017, 38(9): 1602.
Clusters composition | Cohesive energy/(kJ·mol-1) | Adsorption energy/(kJ·mol-1) |
---|---|---|
Si55 | 582.458 | |
Si43Fe12 | 1547.250 | |
Si43Co12 | 1026.045 | |
Si43Ni12 | 940.142 | |
Si37Fe18 | 1608.136 | |
Si37Co18 | 1108.224 | |
Si37Ni18 | 1165.307 | |
C—Si55 | 13.6526 | |
C—Si43Fe12 | 37.2821 | |
C—Si43Co12 | 15.7530 | |
C—Si43Ni12 | 19.9538 | |
C—Si37Fe18 | 36.2319 | |
C—Si37Co18 | 18.6411 | |
C—Si37Ni18 | 41.4829 |
Table 1 Cohesive energies of Si55, Si43M12 and Si37M18 nanoclusters and adsorption energy of C atom adsorbed on(111) face of Si55, Si43M12 and Si37M18 nanoclusters
Clusters composition | Cohesive energy/(kJ·mol-1) | Adsorption energy/(kJ·mol-1) |
---|---|---|
Si55 | 582.458 | |
Si43Fe12 | 1547.250 | |
Si43Co12 | 1026.045 | |
Si43Ni12 | 940.142 | |
Si37Fe18 | 1608.136 | |
Si37Co18 | 1108.224 | |
Si37Ni18 | 1165.307 | |
C—Si55 | 13.6526 | |
C—Si43Fe12 | 37.2821 | |
C—Si43Co12 | 15.7530 | |
C—Si43Ni12 | 19.9538 | |
C—Si37Fe18 | 36.2319 | |
C—Si37Co18 | 18.6411 | |
C—Si37Ni18 | 41.4829 |
Clusters composition | Bond length of Si atoms at edge sites on (111) face/nm | Clusters composition | Bond length of Si atoms at edge sites on (111) face/nm |
---|---|---|---|
Si55 | 0.4619 | Si37Fe18 | 0.5384 |
Si43Fe12 | 0.4950 | Si37Co18 | 0.4989 |
Si43Co12 | 0.4738 | Si37Ni18 | 0.4990 |
Si43Ni12 | 0.4625 |
Table 2 Bond length of Si atoms at edge sites on (111) face of Si55, Si43M12 and Si37M18 clusters
Clusters composition | Bond length of Si atoms at edge sites on (111) face/nm | Clusters composition | Bond length of Si atoms at edge sites on (111) face/nm |
---|---|---|---|
Si55 | 0.4619 | Si37Fe18 | 0.5384 |
Si43Fe12 | 0.4950 | Si37Co18 | 0.4989 |
Si43Co12 | 0.4738 | Si37Ni18 | 0.4990 |
Si43Ni12 | 0.4625 |
Fig.6 XRD patterns of samples fired at various temperatures for 30 min with 2%Fe catalysts Temperature/℃: a. 1000; b. 1050; c. 1100; d. 1150; e. 1200, f. 1250; g. 1300.
Fig.10 XRD patterns of samples fired at 1100 ℃ for 30 min with various contents of Fe catalysts Mass fraction of Fe: a. 0; b. 0.5%; c. 1.0%;d. 1.5%; e. 2.0%.
[1] | Ye Y. H., He B. S., Wang C. K., Chem. J. Chinese Universities, 2002, 23(3), 364—366 |
(叶玉汉, 何帮顺, 王存宽.高等学校化学学报,2002, 23(3), 364—366) | |
[2] | Xie Z. F., Tao D. L., Wang J., Xiao J. Y., Chem. J. Chinese Universities, 2006, 27(9), 1604—1607 |
(谢征芳, 陶德良, 王军, 肖加余.高等学校化学学报,2006, 27(9), 1604—1607) | |
[3] | Li Y. B., Xie S. S., Zou X. P., Tang D. S., Liu Z. Q., Zhou W. Y., Wang G., J. Cryst. Growth, 2001, 223(1/2), 125—128 |
[4] | Li J. C., Lee C. S., Lee S. T., Chem. Phys. Lett., 2002, 355(1/2), 147—150 |
[5] | Wang F., Qin X., Zhu D., Meng Y., Yang L., Sun L., Ming Y., Mater. Sci. Semicond. Process, 2015, 29, 155—160 |
[6] | Tan C., Liu J., Zhang H., Wang J., Li S., Song J., Zhang Y., Zhang S., Ceram. Int., 2017, 43(2), 2431—2437 |
[7] | Zhang J., Yan S., Jia Q., Huang J., Lin L., Zhang S., Physica E, 2016, 80, 19—24 |
[8] | Hu J. Q., Lu Q. Y., Tang K. B., Deng B., Jiang R. R., Qian Y. T., Yu W. C., Zhou G. E., Liu X. M., Wu J. X., J. Phys. Chem. B, 2000, 104(22), 5251—5254 |
[9] | Shi L., Zhao H., Yan Y., Li Z., Tang C., Powder Technol., 2006, 169(2), 71—76 |
[10] | Zhao H., Shi L., Li Z., Tang C., Physica E, 2009, 41(4), 753—756 |
[11] | Yan X. Y., Wang Y. Y., Jin G. Q., Silicone Mater., 2011, 25(5), 297—299 |
(闫晓燕, 王英勇, 靳国强.有机硅材料,2011, 25(5), 297—299) | |
[12] | Wang D. H., Xu D., Wang Q., Hao Y. J., Jin G. Q., Guo X. Y., Tu K. N., Nanotechnology,2008, 19(21), 2386—2390 |
[13] | Xu W. J., Xu Y., Sun X. Y., Liu Y. Q., Wu D., Sun Y. H., New Carbon Mater., 2006, 21(2), 167—170 |
(徐武军, 徐耀, 孙先勇, 刘亚琴, 吴东, 孙予罕.新型炭材料,2006, 21(2), 167—170) | |
[14] | Wang J. K., Li J. Y., Liang F., Zhang H. J., Tan C, Song J. B., Han L., Tian L., Zhang S. W., J. Chin. Ceram. Soc., 2016, 44(12), 1798—1804 |
(王军凯, 李俊怡, 梁峰, 张海军, 谭操, 宋健波, 韩磊, 田亮, 张少伟.硅酸盐学报,2016, 44(12), 1798—1804) | |
[15] | Zhan Y. Y., Cai G. H., Zheng Y., Shen X. N., Zheng Y., Wei K. M., Acta Phys-Chim. Sin., 2008, 24(1), 171—175 |
(詹瑛瑛, 蔡国辉, 郑勇, 沈小女, 郑瑛, 魏可镁.物理化学学报,2008, 24(1), 171—175) | |
[16] | Reuter K., Frenkel D., Scheffler M., Phys. Rev. Lett., 2004, 93(11), 116105 |
[17] | Honkala K., Hellman A., Remediakis I. N., Logadottir A., Carlsson A., Dahl S., Christensen C. H., Nørskov J. K., Science,2005, 307(5709), 555—558 |
[18] | Nørskov J. K., Bligaard T., Rossmeisl J., Christensen C. H., Nat. Chem., 2009, 1(1), 37—46 |
[19] | Lin L., Zhou W., Gao R., Yao S., Zhang X., Xu W., Zheng S., Jiang Z., Yu Q., Li Y., Shi C., Wen X., Ma D., Nature,2017, 554, 80—83 |
[20] | Liu G., Robertson A. W., Li M., Kuo W., Darby M., Muhieddine M., Lin Y., Suenaga K., Stamatakis M., Warner J., Tsang S., Nat. Chem., 2017, 9(8), 810—816 |
[21] | Zhang H., Watanabe T., Okumura M., Haruta M., Toshima N., Nat. Mater., 2012, 11(1), 49—52 |
[22] | Gu Y., Lu L., Zhang H., Cao Y., Li F., Zhang S., J. Am. Ceram. Soc., 2015, 98(6), 1762—1768 |
[23] | Liang F., Lu L., Tian L., Li F., Zhang H., Zhang S., Sci. Rep., 2016, 6, 31559 |
[24] | Wang J., Deng X., Zhang H., Zhang Y., Duan H., Lu L., Song J., Tian L., Song S., Zhang S., Physica E, 2017, 86, 24—35 |
[25] | Zhang H., Watanabe T., Okumura M., Haruta M., Toshima N., J. Catal., 2013, 305, 7—18 |
[26] | Johnson O., J. Catal., 1973, 28(3), 503—505 |
[27] | Wu X. Y., Jin G. Q., Guo X. Y., New Carbon Mater., 2005, 20(4), 324—328 |
(武向阳, 靳国强, 郭向云.新型炭材料,2005, 20(4), 324—328) | |
[28] | Xia Z. F., Wang Z. F., Wang X. T., Liu H., Ma Y., Refractories,2014, 48(4), 254—256 |
(夏忠锋, 王周福, 王玺堂, 刘浩, 马妍.耐火材料,2014, 48(4), 254—256) | |
[29] | Zhang H., Lu L., Kawashima K., Okumura M., Haruta M., Toshima N., Adv. Mater., 2015, 27(8), 1383—1388 |
[30] | Wang J. K., Zhang H. J., Liang F., Tan C., Li S. S., Song J. B., Han L., Huang Z. X., J. Chin. Ceram. Soc., 2017, 45(3), 416—421 |
(王军凯, 张海军, 梁峰, 谭操, 李赛赛, 宋健波, 韩磊, 黄珍霞.硅酸盐学报,2017, 45(3), 416—421) | |
[31] | Huang Z. X., Liang F., Wang J. K., Zhang H. J., Liu S. M., Li S. S., J. Chin. Ceram. Soc., 2016, 44(9), 1388—1394 |
(黄珍霞, 梁峰, 王军凯, 张海军, 刘思敏, 李赛赛.硅酸盐学报,2016, 44(9), 1388—1394) | |
[32] | Luo M., Li Y., Sang S., Zhao L., Jin S., Li Y., Mater. Sci. Eng. A, 2012, 558, 533—542 |
[33] | Wang J. K., Deng X. G., Zhang H. J., Duan H. J., Tan C., Song J. B., Zhang S. W., Mater. Mech. Eng., 2016, 40(8), 30—33 |
(王军凯, 邓先功, 张海军, 段红娟, 谭操, 宋健波, 张少伟.机械工程材料,2016, 40(8), 30—33) |
[1] | HE Hongrui, XIA Wensheng, ZHANG Qinghong, WAN Huilin. Density-functional Theoretical Study on the Interaction of Indium Oxyhydroxide Clusters with Carbon Dioxide and Methane [J]. Chem. J. Chinese Universities, 2022, 43(8): 20220196. |
[2] | WANG Yuanyue, AN Suosuo, ZHENG Xuming, ZHAO Yanying. Spectroscopic and Theoretical Studies on 5-Mercapto-1,3,4-thiadiazole-2-thione Microsolvation Clusters [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220354. |
[3] | YING Fuming, JI Chenru, SU Peifeng, WU Wei. λ-DFCAS: A Hybrid Density Functional Complete Active Space Self Consistent Field Method [J]. Chem. J. Chinese Universities, 2021, 42(7): 2218. |
[4] | CAO Hongyu,MA Zihui,ZHANG Wenqiong,TANG Qian,LI Ruyu,ZHENG Xuefang. Structures and Electronic Absorption Spectra of N/Neo-Confused, Doubly N-Confused and Neo-Confused N-Confused Porphyrin Isomers † [J]. Chem. J. Chinese Universities, 2020, 41(2): 341. |
[5] | WEI Xin, DENG Yaoliang, ZHENG Xuming, ZHAO Yanying. Ground Structure and Excited State Proton Transfer Reaction of 2-Aminobenzothiazole [J]. Chem. J. Chinese Universities, 2019, 40(8): 1679. |
[6] | LIU Qiuna,XU Wenwen,LIU Maozhu,WANG Huigang,ZHENG Xuming. Study on Raman Spectroscopy Non-coincidence Effect of Propionic Anhydride C=O Vibration Mode† [J]. Chem. J. Chinese Universities, 2019, 40(5): 932. |
[7] | ZHI Shasha,BAN Ying,XU Zhiguang,XU Xuan. Electron Transport of Metal String Complexes of [MM'M″(dpa)4(Cl)2](M=Co, Ni; M',M″=Co, Rh)† [J]. Chem. J. Chinese Universities, 2019, 40(5): 980. |
[8] |
ZHOU Xiaofeng,ZHOU Yanbing,TANG Chunmei.
Hydrogen Storage Capacity of the Alkaline Earth Metal Mg Exohedral Doped Boron Cage B40M |
[9] | ZHOU Hegen,JIN Hua,GUO Huirui,LIN Jing,ZHANG Yongfan. Electronic Structures and Optical Properties of Cu-based Semiconductors with Chalcopyrite-type Structure† [J]. Chem. J. Chinese Universities, 2019, 40(3): 518. |
[10] | YANG Yejin,YOU Jinglin,WANG Jian,WANG Min,HE Yingxia,WU Zhidong. In-situ High Temperature Raman Spectroscopic and Decomposition Thermodynamic Study of the Structure of Potassium Hydrogen Sulfate and Its Melt† [J]. Chem. J. Chinese Universities, 2018, 39(10): 2272. |
[11] | ZHANG Hui, ZHANG Hongmei, WANG Lianjun, SHEN Jinyou. Density Functional Theory Studies on the CO2 Absorption by 1-Ethylamine-3-methylimidazolium Tetrafluoroborate† [J]. Chem. J. Chinese Universities, 2016, 37(9): 1660. |
[12] | MA Changmin, LIU Tingyu, CHANG Qiuxiang, LUO Guoyin. Theoretical Studies on the Intrinsic Defects in ZnO and ZnS Crystal† [J]. Chem. J. Chinese Universities, 2016, 37(5): 932. |
[13] | GUO Anru, LI Jie, LIU Chang, XIAO Dehai. Research on Silicone-modified Boric Phenolic Resin† [J]. Chem. J. Chinese Universities, 2016, 37(12): 2284. |
[14] | YANG Bingxing, YE Liping, GU Huijie, XU Huasheng, LUO Yong, LI Huiying. Theoretical Studies on the Structure and Adsorption Properties of Isomorphously Substituted FAU Zeolite† [J]. Chem. J. Chinese Universities, 2016, 37(11): 2018. |
[15] | CAO Yanfang, SHAO Changzhen, LI Baozong, LI Yi, YANG Yonggang. Preparation of Chiral 3-Aminophenol-formaldehyde Resin Nanofibers Using the Self-assemblies of Tetrapeptides as Template† [J]. Chem. J. Chinese Universities, 2016, 37(10): 1921. |
Viewed | ||||||
Full text |
|
|||||
Abstract |
|
|||||