Density functional calculations on the distribution of Ti in a Y zeolite and its influence on acidity

摘要：

The question of whether Ti replaces Al or Si in the framework of a Y zeolite is studied using a density function theory (DFT) calculation.The distribution properties of Ti in a zeolite are discussed by comparing substitution energies, they show that of the seventeen Si positions investigated the preferred substitution is the one where the Si atoms are located next to the Al, and that the Al is more easily replaced than Si.

作者: Na Wang Minhua Zhang Yingzhe Yu

作者单位: Key Laboratory for Green Chemical Technology of the Ministry of Education,Tianjin University Research and Development Center for Petrochemical Technology,Weijin road,Tianjin 300072,People”s Republic of China

会议类型: 国内会议

会议名称: 第七届国际分子模拟与信息技术应用学术会议

会议地点: 苏州

会议语种:英文

页码: 510-515

在线出版日期: 2014-10-26（万方平台首次上网日期，不代表论文的发表时间）