IJE TRANSACTIONS C: Aspects Vol. 31, No. 9 (September 2018) 1473-1479    Article in Press

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M. Arjmandi, M. Pourafshari Chenar, M. Peyravi, M. Jahanshahi, A. Arjmandi and A. Shokuhi Rad
( Received: May 29, 2017 – Accepted in Revised Form: April 26, 2018 )

Abstract    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 Cl-H2BDC complexes.


Keywords    IRMOF-1, CO2 Capture, Functionalization, Density Functional Theory


چکیده    تکنیک تئوری نظریه چگال به منظور مطالعه جذب CO2 بر روی IRMOF-1های عامل‌دار شده به وسیله Br، COOH، OH، NH2 و Cl مورد استفاده قرار گرفت. برای بررسی پدیده جذب، بهینه سازی هندسه، چگالی حالات و آنالیز انرژی مورد استفاده قرار گرفت. خواص جذبی برای H2BDC و X-H2BDC اولیه و همچنین فرم‌های کمپلکس آن با مولکول CO2 بر اساس انرژی‌های اتصال، ساختارهای باند، چگالی حالات کلی و بار Mulliken محاسبه شده و مورد تجزیه و تحلیل قرار گرفته است. یافته‌ها نشان می‌دهد که انرژی جذبی در COOH-H2BDC و همچنین تا حدودی در OH-H2BDC وNH2-H2BDC در مقایسه با انرژی‌های جذبی درBr- H2BDC وCl-H2BDC بیشتر است.


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