首页> 外文会议>International Zeolite Conference pt.B; 20040425-30; Cape Town(ZA) >AN ACCELERATED QUANTUM MOLECULAR DYNAMICS STUDY OF NH_3 INTERACTION WITH THE BR0NSTED ACID IN PERIODIC ZEOLITE MODELS
【24h】

AN ACCELERATED QUANTUM MOLECULAR DYNAMICS STUDY OF NH_3 INTERACTION WITH THE BR0NSTED ACID IN PERIODIC ZEOLITE MODELS

机译:周期性沸石模型中NH_3与溴酸相互作用的加速量子力学研究

获取原文
获取原文并翻译 | 示例

摘要

We report the adsorption characteristics of NH_3 on the periodic model of acidic mordenite (H-MOR), which is unique and different from the conventional bare- and embedded-cluster description of the zeolite active site, and that the calculated adsorption energy is very close to the experimental results. Moreover, for the first time, the dynamic behavior of ammonium ion interacting with the zeolites lattice is studied. Our main finding is that the protons are in continuous transfer in-between NH_4~+ ion and the lattice oxygen atoms around the aluminum site.
机译:我们报告了酸性丝光沸石(H-MOR)周期模型上NH_3的吸附特征,该模型与传统的对沸石活性部位的裸露和嵌入式簇描述是独特且不同的,并且计算出的吸附能非常接近实验结果。此外,首次研究了铵离子与沸石晶格相互作用的动力学行为。我们的主要发现是质子在NH_4〜+离子与铝位点周围的晶格氧原子之间连续转移。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号