A Density Functional Theory Study of the Interactions of H↓(2)O with H-ZSM-5, Cu-ZSM-5, and Co-ZSM-5

Mark J. Rice; Arup K. Chakraborty; Alexis T. Bell

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A Density Functional Theory Study of the Interactions of H↓(2)O with H-ZSM-5, Cu-ZSM-5, and Co-ZSM-5

机译：H↓（2）O与H-ZSM-5，Cu-ZSM-5和Co-ZSM-5相互作用的密度泛函理论研究

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The interactions of water with H-ZSM-5, Cu-ZSM-5, and Co-ZSM-5 have been investigated by density functional theory (DFT). Calculations were also performed to determine the thermodynamics of metal removal from the zeolite. For all three forms of ZSM-5, water adsorbs by direct interaction of the O atom with the cation and hydrogen bonding of one of the two H atoms with an oxygen atom in the zeolite framework.The magnitude of the energy of adsorption of one H↓(2)O molecule decreases in the order Cu-ZSM-5 (Cu as Cu↑(+)) > Co-ZSM-5 (Co as Co↑(2+)(OH)↑(-) > H-ZSM-5 > Cu-ZSM-5 (Cu as Cu↑(2+)(OH)↑(-)). Adsorption of a second H↓(2)O molecule occurs with a smaller binding energy, which decreases in the order Cu-ZSM-5 (Cu as Cu↑(+)) > Cu-ZSM-5 (Cu as Cu↑(2+)(OH)-) > Co-ZSM-5 (Co as Co↑(2+)(OH)-) > H-ZSM-5. At 800 K, demetalation to form a gaseous metal hydroxide species is unfavorable thermodynamically but will occur spontaneously if the final product is a metal oxide. Demetalation of Cu is projected to occur much more readily than demetalation of Co, in good agreement with experimental observation.

机译：通过密度泛函理论（DFT）研究了水与H-ZSM-5，Cu-ZSM-5和Co-ZSM-5的相互作用。还进行计算以确定从沸石去除金属的热力学。对于ZSM-5的所有三种形式，水都是通过O原子与阳离子的直接相互作用以及沸石骨架中两个H原子之一与氧原子的氢键吸附而吸附的。一个H的吸附能的大小↓（2）O分子以Cu-ZSM-5（Cu为Cu↑（+））> Co-ZSM-5（Co为Co↑（2 +）（OH）↑（-）> H-ZSM的顺序减少-5> Cu-ZSM-5（Cu为Cu↑（2 +）（OH）↑（-）），第二个H↓（2）O分子以较小的结合能吸附，并按Cu的顺序降低-ZSM-5（Cu as Cu↑（+））> Cu-ZSM-5（Cu as Cu↑（2 +）（OH）-）> Co-ZSM-5（Co as Co↑（2 +）（OH））-）> H-ZSM-5。在800 K时，热力学上脱金属形成气态金属氢氧化物是不利的，但如果最终产物是金属氧化物，则会自发发生，预计Cu的脱金属比脱金属更容易发生Co，与实验观察非常吻合。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第40期|共7页
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Mark J. Rice; Arup K. Chakraborty; Alexis T. Bell;
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中图分类物理化学（理论化学）、化学物理学;
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1. A Density Functional Theory Study of the Interactions of H_2O with H-ZSM-5, Cu-ZSM-5, and Co-ZSM-5 [J] . Mark J. Rice, Arup K. Chakraborty, Alexis T. Bell The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第38期

机译：H_2O与H-ZSM-5，Cu-ZSM-5和Co-ZSM-5相互作用的密度泛函理论研究
2. An Experimental and Density Functional Theory Study of the Interactions of CH_4 with H-ZSM-5 [J] . Rustam Z. Khaliullin, Alexis T. Bell, Vladimir B. Kazansky The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第45期

机译：CH_4与H-ZSM-5相互作用的实验和密度泛函理论研究
3. Density Functional Theory Molecular Cluster Study of Copper Interaction with Nitric Oxide Dimer in Cu-ZSM-5 Catalysts [J] . Ivan I. Zakharov, Zinfer R. Ismagilov, Sergey Ph. Ruzankin, The journal of physical chemistry, C. Nanomaterials and interfaces . 2007,第7期

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4. FTIR study of aceton oxime interaction with H-ZSM-5 and Cu-ZSM-5 [C] . Simakov A.V., Stoyanov E.S., Rebrov E.V., Conference on Complex Mediums V: Light and Complexity; 20040804-20040805; Denver,CO; US . 2004

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6. The Variety of Carbon-Metal Bonds inside Cu-ZSM-5 Zeolites: A Density Functional Theory Study [O] . Takashi Yumura, Saki Hasegawa, Atsushi Itadani, 2010

机译：Cu-ZSM-5分子筛内碳-金属键的变化：密度泛函理论研究
7. A Density Functional Theory Study of the Interactions of H2O with H-ZSM-5, Cu-ZSM-5, and Co-ZSM-5 [O] . Mark J. Rice, Arup K. Chakraborty, Alexis T. Bell 1998

机译：H2O与H-Zsm-5，Cu-Zsm-5和Co-Zsm-5相互作用的密度泛函理论研究

A Density Functional Theory Study of the Interactions of H↓(2)O with H-ZSM-5, Cu-ZSM-5, and Co-ZSM-5

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