Structural and electronic properties of 2D-activated carbon sheet

Kumar Ratnesh; Kumar Abhishek; Rao B. Keshav; Srivastava Ambrish K.; Verma Mohan L.; Misra Neeraj

doi:10.1007/s42823-020-00177-3

Structural and electronic properties of 2D-activated carbon sheet

Carbon Letters
Abbr : Carbon Lett.
2021, 31(3), pp.483-488
DOI : 10.1007/s42823-020-00177-3
Publisher : Korean Carbon Society
Research Area : Natural Science > Natural Science General > Other Natural Sciences General
Received : March 29, 2020
Accepted : August 11, 2020
Published : June 1, 2021

Kumar Ratnesh ¹, Kumar Abhishek ¹, Rao B. Keshav ², Srivastava Ambrish K. ³, Verma Mohan L. ², Misra Neeraj ¹

¹University of Lucknow
²FET-SSGI Shri Shankaracharya Technical Campus
³Deen Dayal Upadhyaya Gorakhpur University

Accredited

ABSTRACT

A simulation based (DFT) study is performed on activated 2D-carbon sheet without and with vacancies of central carbon atoms, and explored the electronic properties. The inter-atomic distance at the center of activated carbon sheet is gradually increased with increasing number of vacancies. We get lower binding energy with three vacancies, and higher without a vacancy. A covalent bond is found between C–C atoms, density of states exhibit a semiconductor nature of a system without vacancy, and metallic nature in the presence of vacancies. There are higher peaks of resultant anti-bonding states with three vacancy system and it exhibits higher amorphous nature which causes higher electron concentration, mobility and higher electrical conductivity.

KEYWORDS

Activated carbon · Density functional theory · SIESTA · PDOS · DOS · COOP

Citation status

This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-27)

Total Citation Counts(KCI+WOS) (2) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (4) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2024-10-01)

* References for papers published after 2023 are currently being built.

[journal] Cermakova L / 2017 / Removal of cyanobacterial amino acids in water treatment by activated carbon adsorption / Sep Purif Technol 173 : 330~

[journal] Zhang H / 2004 / The adsorption of gold thiourea complex onto activated carbon / Hydrometallurgy 72 : 3~

[other] Fischer D / 1976 / US Patent issued 3:935

[journal] Wang Y / 2016 / Facile incorporation of dispersed fluorescent carbon nanodots into mesoporous silica nanosphere for pH-triggered drug delivery and imaging / Carbon 108 : 146~

[journal] Yuan H / 2016 / In situ chemical vapor deposition growth of carbon nanotubes on hollow CoFe2O4as an efficient and low cost counter electrode for dyesensitized solar cells / J Power Sources 325 : 417~

[journal] Qi K / 2016 / Enhanced photocatalytic activity of anatase-TiO2 nanoparticles by fullerene modification : a theoretical and experimental study / Appl Surf Sci 387 : 750~

[journal] Ding F / 2013 / Dendrite-free lithium deposition via self-healing electrostatic shield mechanism / J Am Chem Soc 135 : 11~

[journal] Chee WK / 2016 / Flexible graphene-based supercapacitors : a review / J Phys Chem C 12 : 8~

[journal] Sethia G / 2016 / Activated carbon with optimum pore size distribution for hydrogen storage / Carbon 99 : 289~

[journal] Yue X / 2016 / Macro-mesoporous hollow carbon spheres as anodes for lithiumion batteries with high rate capability and excellent cycling performance / J Power Sources 331 : 10~

[journal] Kim SY / 2016 / Silica decorated on porous activated carbon nanofiber composites for high-performance supercapacitors / J Power Sources 328 : 219~

[journal] Gao S / 2016 / Improved energy storage performance based on gamma-ray irradiated activated carbon cloth / Electrochim Acta 191 : 908~

[book] Ohenb MH / 2006 / Activated carbon / Elsevier

[journal] Furmaniak S / 2013 / Synergetic effect of carbon nanopore size and surface oxidation on carbon dioxide capture from its mixtures with methane / J Colloid Interface Sci 397 : 144~

[journal] Harris PJF / 2008 / Imaging the atomic structure of activated carbon / J Phys Condens Matter 20 : 362201~362211

[journal] Harris PJF / 2000 / High-resolution electron microscopy of a microporous carbon / Philos Mag Lett 80 : 381~

[journal] Harris PJF / 2005 / New perspectives on the structure of graphitic carbons / Crit Rev Solid State Mater Sci 30 : 235~

[journal] Yue X / 2016 / Macro-mesoporous hollow carbon spheres as anodes for lithium-ion batteries with high rate capability and excellent cycling performance / J Power Sources 331 : 10~

[journal] Kim SY / 2016 / Silica decorated on porous activated carbon nanofiber composites for high performance supercapacitors / J Power Sources 328 : 219~

[journal] Liu C / 2016 / Improved capacitive energy storage via surface functionalization of activated carbon as cathodes for lithium ion capacitors / Carbon 163 : 109~

[journal] Mohan D / 2008 / Wastewater treatment using low cost activated carbons derived from agricultural byproducts / J Hazard Mater 152 : 1045~

[journal] Amuda OS / 2007 / Removal of heavy metals from industrial waste water using modified activated carbon coconut shell / Biochem Eng J 36 : 174~

[book] Derbyshire F / 1995 / Porosity in carbons: characterization and applications / Edward Arnold : 209~

[journal] Tongpoothorn W / 2011 / Preparation of activated carbon derived from Jatropha curcas fruit shell by simple thermo-chemical activation and characterization of their physico-chemical properties / Chem Eng Res Des 89 : 3~

[journal] Verla AW / 2012 / Preparation and characterization of activated carbon from fluted pumpkin(Telfairia occidentalis Hook. F)seed shell / Asian J Nat Appl Sci 39 : 1~

[journal] Sekirifa ML / 2013 / Preparation and characterization of an activated carbon from a date stones variety by physical activation with carbon dioxide / J Anal Appl Pyrol 155 : 99~

[journal] Savova D / 2001 / Biomass conversion to carbon adsorbents and gas / Biomass Bioenerg 21 : 2~

[journal] Li K / 2010 / Kinetics and mechanism studies of p-nitroaniline adsorption on activated carbon fibers prepared from cotton stalk by NH4H2PO4 activation and subsequent gasification with steam / J Hazard Mater 178 : 1~

[journal] Rozada F / 2003 / Dye adsorption by sewage sludge-based activated carbons in batch and fixed-bed systems / Bioresour Technol 87 : 221~

[journal] Petrov N / 2008 / Conversion of olive wastes to volatiles and carbon adsorbents / Biomass Bioenerg 32 : 12~

[journal] Lee T / 2014 / Activated carbon fiber-the hybrid of carbon fiber and activated carbon / Rev Adv Mater Sci 36 : 2~

[journal] Bae W / 2014 / Production of granular activated carbon from food-processing wastes(walnut shells and jujube seeds)and its adsorptive properties / J Air Waste Manag Assoc 64 : 8~

[journal] Ioannidou O / 2007 / Agricultural residues as precursors for activated carbon production-a review / Renew Sustain Energy Rev 11 : 9~

[journal] Xu Y / 2001 / Silane-treated carbon fiber for reinforcing cement / Carbon 39 : 13~

[journal] Alam MZ / 2009 / The factors affecting the performance of activated carbon prepared from oil palm empty fruit bunches for adsorption of phenol / Chem Eng J 155 : 1~

[journal] Ahmed MJ / 2012 / Physical and chemical characteristics of activated carbon prepared by pyrolysis of chemically treated date stones and its ability to adsorb organics / Powder Technol 229 : 237~

[journal] Pragya P / 2013 / Preparation and study of properties of activated carbon produced from agricultural and industrial waste shells / Res J Chem Sci 12 : 3~

[web] Artacho E / 2011 / SIESTA 3.1 / https://www.uam.es/siesta

[journal] Hohenberg P / 1964 / / Phys Rev 136 : B864~

[journal] Kohn W / 1965 / / Phys Rev 140 : A1133~

[journal] Troullier N / 1991 / Efficient pseudo-potentials for plane-wave calculations / Phys Rev B 43 : 3~

[journal] Zhang RQ / 2004 / A scheme for the economical use of numerical basis sets in calculations with SIESTA / Theor Chem Acc 112 : 3~

[journal] Junquera J / 2001 / Numerical atomic orbitals for linear-scaling calculations / Phys Rev B 64 : 23~

[journal] Shen C / 2009 / Physicochemical properties of poly(ethylene oxide)-based composite polymer electrolytes with a silane-modified mesoporous silica SBA-15 / Electrochim Acta 54 : 12~

[book] Seminario JM / 1995 / Modern density functional theory: a tool for chemistry / Elsevier

[confproc] Olson, ES / 2003 / An improved model for flue gasmercury interactions on activated carbons / Proceedings of the combined power plant air pollutant control mega symposium : 19~22

[journal] Hu Q / 2008 / Firstprinciples study of atomic oxygen adsorption on boron-substituted graphite / Surf Sci 602 : 1~

[journal] Faccio R / 2010 / Electronic and structural distortions in graphene induced by carbon vacancies and boron doping / J Phys Chem C 11 : 44~

[journal] Tian W / 2017 / A review on lattice defects in graphene : types, generation, effects and regulation / Micromachines 8(5) : 163~

[journal] Daud WM / 1990 / Possible conduction mechanisms in coconut-shell activated carbon / J Appl Phys 67(4) : 1915~

[journal] Kennedy LJ / 2005 / Electrical conductivity study of porous carbon composite derived from rice husk / Mater Chem Phys 91(2–3) : 47~

[journal] Barroso BA / 2015 / Temperature dependence of the electrical conductivity of activated carbons prepared from vine shoots by physical and chemical activation methods / Microporous Mesoporous Mater 209 : 90~

[book] Kobayashi M / 2006 / Physics of solid state ionics / Research Signpost

KJCKorea
Journal Central

Carbon Letters 2023 KCI Impact Factor : 1.35 KCI-WoS Impact Factor : 6.04

Structural and electronic properties of 2D-activated carbon sheet

ABSTRACT

KEYWORDS

Citation status

This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-27)

Total Citation Counts(KCI+WOS) (2) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (4) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2024-10-01)

* References for papers published after 2023 are currently being built.

Carbon Letters 2023 KCI Impact Factor : 1.35 KCI-WoS Impact Factor : 6.04

Structural and electronic properties of 2D-activated carbon sheet

ABSTRACT

KEYWORDS

Statistics

Tools

Issue List

Citation status

KCI Citation Counts (0)

WoS Citation Counts (2) This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-27)

Total Citation Counts(KCI+WOS) (2) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (4) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2024-10-01)

REFERENCES (53) * References for papers published after 2023 are currently being built.

Search PDF

Citation

This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-27)

* References for papers published after 2023 are currently being built.