DFT study of H2 adsorption at a Cu-SSZ-13 zeolite: a cluster approach

被引：22

作者：

Mounssef Jr, Bassim ^{[1
]}

de Alcantara Morais, Sara Figueiredo ^{[1
]}

de Lima Batista, Ana Paula ^{[1
,2
]}

de Lima, Lucas Welington ^{[1
]}

Braga, Ataualpa A. C. ^{[1
]}

机构：

[1] Univ Sao Paulo, Inst Quim, Dept Quim, GQCA Grp Quim Computac Aplicada, Av Prof Lineu Prestes 748, BR-05508000 Sao Paulo, Brazil

[2] Univ Sao Paulo, Fac Filosofia Ciencias & Letras Ribeirao Preto, Dept Quim, LABIQSC2 Lab Atividade Biol & Quim Supramol Compo, Av Bandeirantes 3900, Ribeirao Preto, SP, Brazil

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2021年 / 23卷 / 16期

基金：

巴西圣保罗研究基金会;

关键词：

DENSITY-FUNCTIONAL THEORY; HYDROGEN ADSORPTION; MOLECULAR-HYDROGEN; BASIS-SETS; RATIONAL DESIGN; METHANE; QUANTUM; STORAGE; ATOMS; REACTIVITY;

D O I：

10.1039/d1cp00422k

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work the H-2 adsorption at a Cu(i)-SSZ-13 exchanged zeolite was theoretically investigated. A systematic cluster approach was used and different density functionals (B3LYP, B3LYP-D3(BJ), M06L, PBE, PBE-D3(BJ) and omega B97XD) and a def2-SVP basis set were benchmarked. In order to select the best approach to the H-2 adsorption over a Cu(i)-SSZ-13 cluster with 78 atoms (16 T-sites), two main tasks were performed: (1) a comparison between theoretical and experimental structures and (2) a comparison between theoretical and experimental adsorption enthalpies. By employing the most suitable functional - the omega B97X-D - the H-2 interaction with the zeolite structure was studied by means of NBO, NCI, AIM and DLPNO-CCSD(T)/LED analyses.

引用

页码：9980 / 9990

页数：11

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