Interpreting the CO2 Adsorption on Functionalized Organic Group of IRMOF-1: A B3LYP Density Functional Theory based Study

被引：3

作者：

Arjmandi, M. ^{[1
]}

Chenar, M. Pourafshari ^{[1
]}

Peyravi, M. ^{[2
]}

Jahanshahi, M. ^{[2
]}

Arjmandi, A. ^{[3
]}

Rad, A. Shokuhi ^{[4
]}

机构：

[1] Ferdowsi Univ Mashhad, Fac Engn, Chem Engn Dept, Mashhad, Iran

[2] Babol Noshirvani Univ Technol, Nanotechnol Inst, Membrane Res Grp, Shariati Ave, Babol Sar, Iran

[3] Mazandaran Univ Sci & Technol, Dept Chem Engn, Mazandaran, Iran

[4] Islamic Azad Univ, Dept Chem Engn, Qaemshahr Branch, Qaemshahr, Iran

来源：

INTERNATIONAL JOURNAL OF ENGINEERING | 2018年 / 31卷 / 09期

关键词：

IRMOF-1; CO2; Capture; Functionalization; Density Functional Theory;

D O I：

10.5829/ije.2018.31.09c.01

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Density Functional Theory (DFT) calculations techniques are used to study CO2 adsorption in NH2-, OH-, COOH-, Br-and Cl-functionalized IRMOF-1. Geometry optimization, density of states (DOS), and energy analysis were performed to investigate the adsorption phenomenon. The binding properties have been calculated and analyzed theoretically for pristine H2BDC and X-H2BDC as well as their complex forms with CO2 molecule in terms of binding energies, band structures, total density of states, and Mulliken charges. The finding showed larger interaction energy in COOH-H2BDC and somewhat in OH-H2BDC and NH2-H2BDC complexes compared to less interaction energies in Br-H2BDC and ClH2BDC complexes.

引用

页码：1473 / 1479

页数：7

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