DFT CALCULATION OF HYDROGEN BINDING ENERGIES IN IRMOF-1 AND 18

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Kamal Maryam; SHADMAN MUHAMMAD

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Seminar Paper

Paper Information

Seminar: IRANIAN PHYSICAL CHEMISTRY CONFERENCE
Year:2013 | Issue:16

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Title

DFT CALCULATION OF HYDROGEN BINDING ENERGIES IN IRMOF-1 AND 18

Author(s)

Kamal Maryam | SHADMAN MUHAMMAD | Issue Writer Certificate

Keywords

ADSORPTION ENERGY

IRMOF

DFT

Abstract

INTRODUCTION: METAL ORGANIC FRAMEWORKS (MOFS) ARE A CLASS OF HIGHLY CRYSTALLINE MATERIALS WITH METAL OXIDE CORES AND ORGANIC LINKER WHICH ATTRACTS MUCH OF INTEREST IN RECENT YEARS. IN ORDER TO DESIGN AND MODIFY MOFS TO MAXIMIZE HYDROGEN STORAGE, THERE ARE QUESTIONS SHOULD BE ANSWERED. WHERE THE HYDROGEN IS ADSORBED IN FRAMEWORK AND HOW THE ORGANIC LINKER AND METAL CLUSTER AFFECT THE HYDROGEN INTERACTIONS WITH SURFACE PORE? SO, IDENTIFYING THE GAS ADSORPTION SITES IN MOFS IS REALLY IMPORTANT TO FINE-TUNE THOSE SITES, STERICALLY AND ELECTRONICALLY, IN ORDER TO ACHIEVE THE MAXIMUM STORAGE CAPACITY. IN THIS WORK, WE TRY TO FIND FAVORABLE HYDROGEN ADSORPTION SITES IN ISORETICULAR METAL ORGANIC FRAMEWORKS (IRMOF) USING DENSITY FUNCTIONAL THEORY (DFT).

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APA: Copy

Kamal, Maryam, & SHADMAN, MUHAMMAD. (2013). DFT CALCULATION OF HYDROGEN BINDING ENERGIES IN IRMOF-1 AND 18. IRANIAN PHYSICAL CHEMISTRY CONFERENCE. SID. https://sid.ir/paper/916105/en

Vancouver: Copy

Kamal Maryam, SHADMAN MUHAMMAD. DFT CALCULATION OF HYDROGEN BINDING ENERGIES IN IRMOF-1 AND 18. 2013. Available from: https://sid.ir/paper/916105/en

IEEE: Copy

Maryam Kamal, and MUHAMMAD SHADMAN, “DFT CALCULATION OF HYDROGEN BINDING ENERGIES IN IRMOF-1 AND 18,” presented at the IRANIAN PHYSICAL CHEMISTRY CONFERENCE. 2013, [Online]. Available: https://sid.ir/paper/916105/en

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