The Effect of Zirconium Incorporation on the Bronsted Acidity of Zeolite: A DFT Study
文献类型：会议论文
| 作者 | Zhang, HL (张海禄) ; Deng, ZW (邓宗武); Zhang, HL (张海禄)
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| 出版日期 | 2011 |
| 会议名称 | International Conference on Frontiers of Manufacturing and Design Science (ICFMD2010) |
| 会议日期 | DEC 11-12, 2010 |
| 会议地点 | Chongqing, PEOPLES R CHINA |
| 关键词 | Surface acidity Zeolite Modification DFT calculation Bronsted acidity |
| 通讯作者 | Zhang, HL (张海禄) |
| 英文摘要 | The incorporation of zirconium atoms into the framework of some aluminosilicate molecular sieves can enhance the reactivities of some typical strong Bronsted acid needed reactions, and the strengthening of Bronsted acidity were regarded as one possible reason. In this study, the effects of zirconium incorporation on the Bronsted acidity of zeolite with CHA structure were characterized by means of periodic density functional theory (PDFT) calculations. Results from deprotonation energy and NH3 adsorption energy are consistent and show that no significant acidity enhancement is found in comparison to Zr-free sample. The results indicate new catalytic mechanism should exist. |
| 收录类别 | CPCI（ISTP） ; EI |
| 语种 | 英语 |
| 源URL | [http://58.210.77.100/handle/332007/564]  |
| 专题 | 苏州纳米技术与纳米仿生研究所_纳米仿生研究部_邓宗武团队 |
| 通讯作者 | Zhang, HL (张海禄); Zhang, HL (张海禄) |
| 推荐引用方式 GB/T 7714 | Zhang, HL ,Deng, ZW ,Zhang, HL . The Effect of Zirconium Incorporation on the Bronsted Acidity of Zeolite: A DFT Study[C]. 见:International Conference on Frontiers of Manufacturing and Design Science (ICFMD2010). Chongqing, PEOPLES R CHINA. DEC 11-12, 2010. |
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