A DFT-D2 study on Mo4-xCox (x = 0–3) cluster-decorated graphene and the adsorption of SO2F2 and SOF2 on Mo4-decorated graphene
Source abstract
Abstract
The current study reports a detailed investigation of the adsorption behavior of Mo4, Mo3Co, Mo2Co2, and MoCo3 clusters on graphene by studying their binding energy, charge transfer, band gap, electron density difference plots, and density of states (DOS) plots. The magnetic properties of these surfaces have also been reported. Owing to the strong adsorption power of small metal cluster-decorated graphene surfaces, we have further utilized the Mo4-decorated graphene for the adsorption of SO2F2 and SOF2 gases, which are two gases that are released from the decomposition of SF6, a gas used as an insulating medium in gas-insulated switchgear. The use of Mo4-decorated graphene surface resulted in the dissociative adsorption of these gases with high adsorption energy and large charge transfer. In contrast, only physisorption occurred on pristine graphene. Further details of the adsorption were investigated by studying the DOS and partial DOS (PDOS) plots before and after adsorption. The band gap and electron density difference plots have also been reported. Graphical abstract
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Graphene research and applications · Advancements in Battery Materials · 2D Materials and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (35)
Show source-provided references
1. Afsahi S, Lerner MB, Goldstein JM, Lee J, Tang X, Bagarozzi DA Jr, Pan D, Locascio L, Walker A, Barron F, Goldsmith BR (2018) Novel graphene-based biosensor for early detection of Zika virus infection. Biosens Bioelectron 100:85–88. https://doi.org/10.1016/j.bios.2017.08.05110.1016/j.bios.2017.08.051 ↗
2. Andzelm J, King-Smith RD, Fitzgerald G (2001) Geometry optimization of solids using delocalized internal coordinates. Chem Phys Lett 335:321–326. https://doi.org/10.1016/S0009-2614(01)00030-610.1016/S0009-2614(01)00030-6 ↗
3. Baker J, Kessi A, Delley B (1996) The generation and use of delocalized internal coordinates in geometry optimization. J Chem Phys 105:192–212. https://doi.org/10.1063/1.47186410.1063/1.471864 ↗
4. Crittenden JC, Suri RP, Perram DL, Hand DW (1997) Decontamination of water using adsorption and photocatalysis. Water Res 31(3):411–418. https://doi.org/10.1016/S0043-1354(96)00258-810.1016/S0043-1354(96)00258-8 ↗
5. Delley B (1990) An all-electron numerical method for solving the local density functional for polyatomic molecules. J Chem Phys 92:508–517. https://doi.org/10.1063/1.45845210.1063/1.458452 ↗
6. Delley B (2000) From molecules to solids with the DMol3 approach. J Chem Phys 113:7756–7764. https://doi.org/10.1063/1.131601510.1063/1.1316015 ↗
7. Delley B (2002) Hardness conserving semilocal pseudopotentials. Phys Rev B 66:155125/1–155125/9. https://doi.org/10.1103/PhysRevB.66.15512510.1103/PhysRevB.66.155125 ↗
8. El-Kady MF, Strong V, Dubin S, Kaner RB (2012) Laser scribing of high-performance and flexible graphene-based electrochemical capacitors. Science 335:1326–1330. https://doi.org/10.1126/science.121674410.1126/science.1216744 ↗
9. Gavrilescu M (2004) Removal of heavy metals from the environment by biosorption. Eng Life Sci 4(3):219–232. https://doi.org/10.1002/elsc.20042002610.1002/elsc.200420026 ↗
10. Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132:154104. https://doi.org/10.1063/1.338234410.1063/1.3382344 ↗
11. Gui Y, Wang Y, Duan S, Tang C, Zhou Q, Xu L, Zhang X (2019) Ab initio study of SOF2 and SO2F2 adsorption on co-MoS2. ACS Omega 4(2):2517–2522. https://doi.org/10.1021/acsomega.8b0272710.1021/acsomega.8b02727 ↗
12. Hirshfeld FL (1977) Bonded-atom fragments for describing molecular charge densities. Theor Chim Acta 44:129–138. https://doi.org/10.1007/BF0054909610.1007/BF00549096 ↗
13. Jogender, Mandeep, Badhani B, Kakkar R (2020) Adsorption of methyl isocyanate on M4 (M = Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene: a DFT-D2 study. Struct Chem. 31:1983-1997. https://doi.org/10.1007/s11224-020-01552-610.1007/s11224-020-01552-6 ↗
14. Khudair SAM, Jappor HR (2020) Adsorption of gas molecules on graphene doped with mono and dual boron as highly sensitive sensors and catalysts. J Nanostruct 10(2):217–229. https://doi.org/10.22052/JNS.2020.02.00310.22052/JNS.2020.02.003 ↗
15. Liebing S, Martin C, Trepte K, Kortus J (2015) Electronic and magnetic properties of ConMom nanoclusters from density functional calculations (n + m = x and 2 ≤ x ≤6 atoms). Phys Rev B 91:155421. https://doi.org/10.1103/PhysRevB.91.15542110.1103/PhysRevB.91.155421 ↗
16. Ma S, Chen J, Wang L, Jiao Z (2020) First-principles insight into hydrogen adsorption over Co4 anchored on defective graphene. Appl Surf Sci 504:144413. https://doi.org/10.1016/j.apsusc.2019.14441310.1016/j.apsusc.2019.144413 ↗
17. Mandeep, Sharma L, Kakkar R (2019) Adsorption of bromonitromethane over graphene-based substrates: a density functional theory analysis. ChemistrySelect 4(17):4967–4974. https://doi.org/10.1002/slct.20190008210.1002/slct.201900082 ↗
18. Mandeep, Gulati A, Kakkar R (2020) DFT study of adsorption of glyphosate pesticide on Pt-Cu decorated pyridine-like nitrogen-doped graphene. J Nanopart Res 22(1):17. https://doi.org/10.1007/s11051-019-4730-z10.1007/s11051-019-4730-z ↗
19. Martin Y, Li Z, Tsutsumi T, Shou R, Nakano M, Suehiro J, Ohtsuka S (2012) Detection of SF6 decomposition products generated by DC corona discharge using a carbon nanotube gas sensor. IEEE Trans. Dielectr. Electr. Insul. 19(2):671–676. https://doi.org/10.1109/TDEI.2012.618026210.1109/TDEI.2012.6180262 ↗
20. Mayer (1986) Bond orders and valences from ab initio wave functions. Int J Quantum Chem 29:477–483. https://doi.org/10.1002/qua.56029032010.1002/qua.560290320 ↗
21. Monkhorst HJ, Pack JD (1976) Special points for Brillonin-zone integrations. Phys Rev B 13:5188–5192. https://doi.org/10.1103/PhysRevB.13.518810.1103/PhysRevB.13.5188 ↗
22. Novoselov KS, Geim AK, Morozov SV, Jiang D, Zhang Y, Dubonos SV, Grigorieva IV, Firsov AA (2004) Electric field effect in atomically thin carbon films. Science 306:666–669. https://doi.org/10.1126/science.110289610.1126/science.1102896 ↗
23. Papadimitriou VC, Portmann RW, Fahey DW, Mühle J, Weiss RF, Burkholder JB (2008) Experimental and theoretical study of the atmospheric chemistry and global warming potential of SO2F2. J Phys Chem A 112(49):12657–12666. https://doi.org/10.1021/jp806368u10.1021/jp806368u ↗
24. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868. Erratum: (1997) Phys rev Lett 78:1396. https://doi.org/10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
25. Pumera M (2011) Graphene-based nanomaterials for energy storage. Energy Environ Sci 4:668–674. https://doi.org/10.1039/C0EE00295J10.1039/C0EE00295J ↗
26. Qian H, Deng J, Xie Z, Pan Z, Zhang J, Zhou H (2020) Adsorption and gas sensing properties of the Pt3-MoSe2 monolayer to SOF2 and SO2F2. ACS Omega 5(13):7722–7728. https://doi.org/10.1021/acsomega.0c0092210.1021/acsomega.0c00922 ↗
27. Roco MC (2004) Nanoscale science and engineering: unifying and transforming tools. AICHE J 50:890–897. https://doi.org/10.1002/aic.1008710.1002/aic.10087 ↗
28. Roco MC (2011) The long view of nanotechnology development: the National Nanotechnology Initiative at 10 years. J Nanopart Res 13:427–445. https://doi.org/10.1007/s11051-010-0192-z10.1007/s11051-010-0192-z ↗
29. Van Brunt RJ, Herron JT (1990) Fundamental processes of SF6 decomposition and oxidation in glow and corona discharges. IEEE Trans. Electr. Insul. 25(1):75–94. https://doi.org/10.1109/14.4523510.1109/14.45235 ↗
30. Weinert M, Davenport JW (1992) Fractional occupations and density-functional energies and forces. Phys Rev B 45:13709–13712. https://doi.org/10.1103/PhysRevB.45.1370910.1103/PhysRevB.45.13709 ↗
31. White JA, Bird DM (1994) Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations. Phys Rev B 50:4954–4957. https://doi.org/10.1103/PhysRevB.50.495410.1103/PhysRevB.50.4954 ↗
32. Wu Y, Song S, Chen D, Zhang X (2018) Mono- and bi-molecular adsorption of SF6 decomposition products on Pt doped graphene: a first-principles investigation. Appl Sci 8(10):2010. https://doi.org/10.3390/app810201010.3390/app8102010 ↗
33. Xiao L, Damien J, Luo J, Jang HD, Huang J, He Z (2012) Crumpled graphene particles for microbial fuel cell electrodes. J Power Sources 208:187–192. https://doi.org/10.1016/j.jpowsour.2012.02.03610.1016/j.jpowsour.2012.02.036 ↗
34. Yan X, Wang D, Zhang K, Zhang H, Song Y, Liu P, Hou Y, Xu B, Guo J (2020) Mo2C decorated high-defective graphene nanospheres for improved hydrogen evolution reaction catalytic performance. Catal Lett. 150:2141–2149. https://doi.org/10.1007/s10562-020-03134-x10.1007/s10562-020-03134-x ↗
35. Zhang X, Yu L, Wu X, Hu W (2015) Experimental sensing and density functional theory study of H2S and SOF2 adsorption on Au-modified graphene. Adv. Sci 2(11):1500101. https://doi.org/10.1002/advs.20150010110.1002/advs.201500101 ↗