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Information Journal Paper

Title

INVESTIGATION OF H2 ADSORPTION ON GRAPHENE BY DFT METHODS

Pages

  43-47

Abstract

 We optimized the geometries of the GRAPHENE and GRAPHENE with HYDROGEN using PW91VWN, PW91PL, MPWLYP, G96LYP, G96PL/3-21G, 6-31G, 6-31G*levels of theory and compared our results with each other.We present the most important structural parameters determined for the addition of a HYDROGEN atom to GRAPHENE and the outward movement of the carbon atom that is bonded to HYDROGEN is 0.48 A. Also we calculateed vibrational frequencies at the same levels. All thermodynamic parameters of including DG, DH, DS were calculated.

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    • Cite

    APA: Copy

    SHOJAEE, S., NADERI, F., YAMOULA, H., & MONAJJEMI, M.. (2010). INVESTIGATION OF H2 ADSORPTION ON GRAPHENE BY DFT METHODS. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 7(1), 43-47. SID. https://sid.ir/paper/587941/en

    Vancouver: Copy

    SHOJAEE S., NADERI F., YAMOULA H., MONAJJEMI M.. INVESTIGATION OF H2 ADSORPTION ON GRAPHENE BY DFT METHODS. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2010;7(1):43-47. Available from: https://sid.ir/paper/587941/en

    IEEE: Copy

    S. SHOJAEE, F. NADERI, H. YAMOULA, and M. MONAJJEMI, “INVESTIGATION OF H2 ADSORPTION ON GRAPHENE BY DFT METHODS,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 7, no. 1, pp. 43–47, 2010, [Online]. Available: https://sid.ir/paper/587941/en

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