含有4.82网层和螺-5结构单元的分子筛骨架构筑规则和结构设计.docVIP

  Construction rules and structure prediction of zeolite frameworks containing 4.82 nets and spiro-5 building units# 5 10 15 20 25 30 35 40  Abstract: 4.82 nets and spiro-5 units have been found in several zeolite framework types, including JOZ, NAB, WEI, LOV, RSN, and VSV. The different arrangement of spiro-5 units between the 4.82 nets leads to different framework types. By varying the locations of the spiro-5 units between the 4.82 nets, a number of hypothetical zeolite structures with feasible framework energies have been predicted. Keywords: inorganic chemistry; zeolite; 4.82-net; spiro-5; structure prediction 0 Introduction Zeolites find widespread applications in catalysis, adsorption, and separation due to their unique pore architectures.[1-2] Their 3-dimentional framework structures are constructed from tetrahedral coordinated Al and Si atoms (T atoms) bridged via O atoms. Different ways of connections between T atoms lead to different zeolite framework types. Up to now, 206 zeolite framework types have been approved by the International Zeolite Association.[3] However, the number of known zeolite framework types is far from enough to satisfy various industrial demands. During the past decades, many more efforts have been made on the synthesis of new zeolite framework types.[4] One successful approach is to introduce new substituent elements, such as Ge, Be, Zn, and Ga, etc., into the zeolite frameworks.[5] These elements might play an important structure-directing role in the formation of specific building unit-containing zeolites.[6] Some structures feature structure building units of 4.82 nets and the rarely occurred spiro-5, which are linked together to form 3-D open-frameworks, which are frequently found in Be-containing zeolite types, such as in JOZ (beryllosiliacate)[7], LOV (beryllosiliacate)[8], WEI (beryllophosphate)[9], and NAB (beryllosiliacate)[10] and Zn containing zeolites, such as RSN (zincosilicates)[11], and VSV (zincosilicates)[12].