CAN NITRIDE-BORON NANOCAGE SENSE OR CAPTURE CARBON MONOXIDE? A DENSITY FUNCTIONAL THEORY STUDY

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Cigarchi Fatemeh; HASHEMIANZADE SEYED MAJID

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Seminar Paper

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Seminar: IRANIAN FUEL CELL SEMINAR
Year:2010 | Issue:4

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Title

CAN NITRIDE-BORON NANOCAGE SENSE OR CAPTURE CARBON MONOXIDE? A DENSITY FUNCTIONAL THEORY STUDY

Author(s)

Cigarchi Fatemeh | HASHEMIANZADE SEYED MAJID

Keywords

GREENHOUSE GAS

(BN)N CLUSTER

INORGANIC FULLERENE

CARBON MONOXIDE

DENSITY FUNCTIONAL THEORY

Abstract

USING FIRST PRINCIPLES CALCULATIONS, WE HAVE INVESTIGATED THE ADSORPTION OF CO MOLECULE ON BORON-NITRIDE NANOCAGE (BN)36 AS A ADSORBENT. OUR CALCULATIONS WERE PERFORMED AT THE B3LYP LEVEL OF DENSITY FUNCTIONAL THEORY ALONG WITH STANDARD SPLIT VALENCE BASIS SET 6-31G*. BY EXAMINING THE MOLECULAR ORBITALS AND BINDING ENERGIES OUR RESULTS INDICATE THAT B36N36 IS NOT SENSITIVE TO CARBON MONOXIDE AND JUST A PHYSICAL ADSORPTION OCCURS.

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APA: Copy

Cigarchi, Fatemeh, & HASHEMIANZADE, SEYED MAJID. (2010). CAN NITRIDE-BORON NANOCAGE SENSE OR CAPTURE CARBON MONOXIDE? A DENSITY FUNCTIONAL THEORY STUDY. IRANIAN FUEL CELL SEMINAR. SID. https://sid.ir/paper/908022/en

Vancouver: Copy

Cigarchi Fatemeh, HASHEMIANZADE SEYED MAJID. CAN NITRIDE-BORON NANOCAGE SENSE OR CAPTURE CARBON MONOXIDE? A DENSITY FUNCTIONAL THEORY STUDY. 2010. Available from: https://sid.ir/paper/908022/en

IEEE: Copy

Fatemeh Cigarchi, and SEYED MAJID HASHEMIANZADE, “CAN NITRIDE-BORON NANOCAGE SENSE OR CAPTURE CARBON MONOXIDE? A DENSITY FUNCTIONAL THEORY STUDY,” presented at the IRANIAN FUEL CELL SEMINAR. 2010, [Online]. Available: https://sid.ir/paper/908022/en

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