A philicity based analysis of adsorption of small molecules in zeolites

Journal of Chemical Sciences

Pratim Kumar Chattaraj1 4¹  Marcelo Galván1 3¹  Angeles Cáun1¹ 

[1] Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, AP 55-534, México DF, 09340, México$$

关键词: Density functional theory;    Hartree-Fock calculations;    Global and local reactivity descriptors;    HSAB principle;    electrophile;    nucleophile.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Adsorption of small molecules like CH4, CO and NH3 into the acid sites of zeolites is analysed as an interaction between an electrophile and a nucleophile. Global reactivity descriptors like softness and electrophilicity, and local reactivity descriptors like the Fukui function, local softness and local philicity are calculated within density functional as well as Hartree-Fock frameworks using both Mulliken and Hirshfeld population analysis schemes. The HSAB principle and the best electrophilenucleophile combination suggest that the reaction between the NH3 and Brönsted acid site of the zeolite is the strongest. Interaction between the zeolite and a small probe molecule takes place through the most electrophilic atom of one with the most nucleophilic atom of the other. This result is in conformity with those provided by the frontier orbital theory and the local HSAB principle.

【 授权许可】

Unknown