ENHANCING THE CAPACITY OF GRAPHENE-BASED SUPER CAPACITORS BY FUNCTIONALIZATION OF GRAPHENE WITH MONOVALENT FUNCTIONAL GROUP (-CH3, -H, -OH, -NH2 AND -COOH): A THEORETICAL STUDY

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TARGHOLI EHSAN; MOSAVI KHOSHDEL SEYED MORTEZA; RAHMANIFAR MOHAMMAD SAFI; DASHTMAZAR HAMIDEHSADAT

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Seminar Paper

Paper Information

Seminar: IRANIAN BIENNIAL ELECTROCHEMISTRY SEMINAR
Year:2014 | Issue:11

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Title

ENHANCING THE CAPACITY OF GRAPHENE-BASED SUPER CAPACITORS BY FUNCTIONALIZATION OF GRAPHENE WITH MONOVALENT FUNCTIONAL GROUP (-CH3, -H, -OH, -NH2 AND -COOH): A THEORETICAL STUDY

Author(s)

TARGHOLI EHSAN | MOSAVI KHOSHDEL SEYED MORTEZA | RAHMANIFAR MOHAMMAD SAFI | DASHTMAZAR HAMIDEHSADAT | Issue Writer Certificate

Keywords

SUPERCAPACITORS

QUANTUM CAPACITANCE

FUNCTIONALIZED GRAPHEME

Abstract

SUPERCAPACITORS IS ONE OF THE MOST PROMISING ENERGY STORAGE DEVICES IN THE FIELD OF ELECTRICAL ENERGY. GRAPHENE AND ITS DERIVATIVES ARE THE MOST COMMONLY USED MATERIALS IN SUPERCAPACITORS ELECTRODE. HOWEVER, THE MAJOR LIMITATION OF THIS TYPE OF ELECTRODES IS THEIR LOW ENERGY DENSITY. RECENTLY, IT HAS BEEN FOUND THAT LIMITATION FACTOR IN TOTAL CAPACITANCE OF GRAPHENE-BASED SUPERCAPACITORS IS THEIR FINITE QUANTUM CAPACITANCE AT CONVENTIONAL ELECTROLYTE STABILITY VOLTAGE RANGE. THE TOTAL CAPACITANCE (CT) AT THE ELECTRODE/IONIC-LIQUID INTERFACE IS GIVEN BY 1/CT=1/CQ+1/CD(1)WHERE IS THE ELECTRIC DOUBLE LAYER CAPACITANCEAND IS THE QUANTUM CAPACITANCE, WHICH GIVEN BY CQ(V)=E2 Ò+¥-¥ D(E) FT (E-M) DE (2)WHERE D(E) IS THE ELECTRON DENSITY OF STATE (DOS),FT(E) IS THE THERMAL BROADENING FUNCTION, E IS THE RELATIVE ENERGY WITH RESPECT TO THE FERMI LEVEL EF, AND E IS THE ELEMENTARY CHARGE. IN THIS WORK, WE USED OF DENSITY FUNCTIONAL THEORY CALCULATIONS TO EXPLORE THE EFFECT OF THE FUNCTIONALIZATION OF GRAPHENE WITH SOME SUBSTITUTED GROUPS ON THE ELECTRONIC STRUCTURE AND CONSEQUENTLY ON THE QUANTUM CAPACITANCE OF GRAPHENE. SUBSTITUTED GROUPS THAT WERE USED CONTAIN -CH3, -H, -OH, -NH2, AND -COOH. THE FULL GEOMETRY OPTIMIZATIONS AND DENSITY OF STATE CALCULATIONS WERE CARRIED OUT BY THE ESPRESSO CODE. WE CONSIDER THE HEXAGONAL 3´3 SUPERCELL WITH ONE FUNCTIONAL GROUP AND 25 Å A VACUUM GAP IN THE VERTICAL (Z) DIRECTION TO SEPARATE THE GRAPHENE SYSTEM FROM ITS PERIODIC IMAGES. OBTAINED RESULTS SHOW THAT THIS TYPE OF FUNCTIONALIZATION SHOWS ONE PEAK NEAR THE FERMI LEVEL AT THE PLOT OF DOS. THE IMPURITY DOS THAT ARISES AROUND THE FERMI LEVEL IS A DIRECT RESULT OF PRODUCED LOCAL SP3 HYBRIDIZATION. INSPECTION OF PROJECTED DOSS SUGGESTS THAT PZ ORBITAL OF CARBON ATOM THAT SUBSTITUTED GROUP CONNECTED TO IT, CONTRIBUTES TO THE IMPURITY STATES NEAR THE FERMI LEVEL. OUR RESULTS DEMONSTRATE THAT THE QUANTUM CAPACITANCE AND CONSEQUENTLY STORED CHARGE IN FUNCTIONALIZED GRAPHENE WITH EACH SUBSTITUTED GROUPSHAS INCREASED COMPARED TO THE PRISTINE GRAPHENE. THIS ENHANCEMENT IN QUANTUM CAPACITANCE IS DIRECTLY RELATED TO ADDITIONAL AVAILABILITY OF STATES NEAR THE FERMI LEVEL. IN THIS TYPE OF FUNCTIONALIZATION OF GRAPHENE, THE CAPACITANCE IS SYMMETRICAL AROUND ZERO VOLTAGE. IN OTHER WORD, THE USE OF THESE MATERIALS IN BOTH POSITIVE AND NEGATIVE ELECTRODES IS SUGGESTED.

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APA: Copy

TARGHOLI, EHSAN, MOSAVI KHOSHDEL, SEYED MORTEZA, RAHMANIFAR, MOHAMMAD SAFI, & DASHTMAZAR, HAMIDEHSADAT. (2014). ENHANCING THE CAPACITY OF GRAPHENE-BASED SUPER CAPACITORS BY FUNCTIONALIZATION OF GRAPHENE WITH MONOVALENT FUNCTIONAL GROUP (-CH₃, -H, -OH, -NH₂ AND -COOH): A THEORETICAL STUDY. IRANIAN BIENNIAL ELECTROCHEMISTRY SEMINAR. SID. https://sid.ir/paper/912187/en

Vancouver: Copy

TARGHOLI EHSAN, MOSAVI KHOSHDEL SEYED MORTEZA, RAHMANIFAR MOHAMMAD SAFI, DASHTMAZAR HAMIDEHSADAT. ENHANCING THE CAPACITY OF GRAPHENE-BASED SUPER CAPACITORS BY FUNCTIONALIZATION OF GRAPHENE WITH MONOVALENT FUNCTIONAL GROUP (-CH₃, -H, -OH, -NH₂ AND -COOH): A THEORETICAL STUDY. 2014. Available from: https://sid.ir/paper/912187/en

IEEE: Copy

EHSAN TARGHOLI, SEYED MORTEZA MOSAVI KHOSHDEL, MOHAMMAD SAFI RAHMANIFAR, and HAMIDEHSADAT DASHTMAZAR, “ENHANCING THE CAPACITY OF GRAPHENE-BASED SUPER CAPACITORS BY FUNCTIONALIZATION OF GRAPHENE WITH MONOVALENT FUNCTIONAL GROUP (-CH₃, -H, -OH, -NH₂ AND -COOH): A THEORETICAL STUDY,” presented at the IRANIAN BIENNIAL ELECTROCHEMISTRY SEMINAR. 2014, [Online]. Available: https://sid.ir/paper/912187/en

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