Skip to main content

Advertisement

Log in

Density functional theory analysis of selective adsorption of AsH3 on transition metal-doped graphene

  • Original Paper
  • Published:
Journal of Molecular Modeling Aims and scope Submit manuscript

Abstract

The removal of AsH3 from synthesis gas is crucial to prevent methanol synthesis catalyst from poisoning. In this work, Ti-, Mn-, Fe-, Co-, Ni-, Cu-, and Ag-doped graphene were proposed and their adsorption capabilities for AsH3 and CO were investigated by DFT method. The optimized structures, adsorption energies, electron transfers, electron density difference, and density of states were thoroughly discussed. It was found that pristine graphene had a slight interaction with AsH3 or CO, while doping Ti, Mn, Fe, Co, Ni, and Ag could greatly facilitate the AsH3 or CO adsorption with the adsorption energies of − 0.95 to − 1.45 eV (AsH3) and − 1.00 to 2.02 eV (CO). The partial density of states (PDOS) results showed that hybridizations between AsH3 orbitals, CO orbitals, and transition metals orbitals indicate that there were chemical interactions between them. The charge transfer and density of states (DOS) plots showed that AsH3 and CO have the same adsorption modes on transition metals-doped graphene. Among seven transition metals-doped graphene, Ni-doped graphene had the best selectivity for AsH3 but not for CO due to its larger adsorption energy discrepancy between AsH3 and CO than that of other transition metals-doped graphene, suggesting that Ni-doped graphene is a good candidate adsorbent for AsH3 removal in CO gas stream.

Seven transition metal (Ti, Mn, Fe, Co, Ni, Cu, Ag)-doped graphenes were investigated for AsH3 and CO adsorption by DFT method. Their most stable structure, adsorption energy, and electronic characters were thoroughly studied. The results showed that Ni-doped graphene was a good candidate for selective AsH3 adsorption.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7
Fig. 8
Fig. 9
Fig. 10
Fig. 11
Fig. 12

Similar content being viewed by others

References

  1. Jiang M, Bai Y, Ning P, Huang X, Liu H, Fu J (2015) Adsorption removal of arsine by modified activated carbon. Adsorption 21:135–141. https://doi.org/10.1007/s10450-015-9656-x

    Article  CAS  Google Scholar 

  2. Quinn R, Dahl TA, Diamond BW, Toseland BA (2006) Removal of arsine from synthesis gas using a copper on carbon adsorbent. Ind Eng Chem Res 45:6272–6278. https://doi.org/10.1021/ie060176v

    Article  CAS  Google Scholar 

  3. Rashidi A, Abbasabadi MK, Khodabakhshi S (2016) Allylamide-grafted multiwall carbon nanotubes as a new type of nanoadsorbent for the H 2 S removal from gas stream. J Nat Gas Sci Eng 36:13–19. https://doi.org/10.1016/j.jngse.2016.10.001

    Article  CAS  Google Scholar 

  4. Feng T, Huo M, Zhao X, Wang T, Xia X, Ma C (2017) Reduction of SO2 to elemental sulfur with H-2 and mixed H-2/CO gas in an activated carbon bed. Chem Eng Res Des 121:191–199. https://doi.org/10.1016/j.cherd.2017.03.014

    Article  CAS  Google Scholar 

  5. Bazan-Wozniak A, Nowicki P, Pietrzak R (2017) The influence of activation procedure on the physicochemical and sorption properties of activated carbons prepared from pistachio nutshells for removal of NO2/H2S gases and dyes. J Clean Prod 152:211–222. https://doi.org/10.1016/j.jclepro.2017.03.114

    Article  CAS  Google Scholar 

  6. Lu Z, Wang R (2017) Engineering design and experimental study of indoor air adsorption purification for people's health by removing hazard gases of H2S and NH3 using different carbon adsorbents with filter and matrix. J Porous Mater 24:813–820. https://doi.org/10.1007/s10934-016-0320-y

    Article  CAS  Google Scholar 

  7. Fang N-J, Guo J-X, Shu S, Li J-J, Chu Y-H (2017) Influence of textures, oxygen-containing functional groups and metal species on SO2 and NO removal over Ce-Mn/NAC. Fuel. 202:328–337. https://doi.org/10.1016/j.fuel.2017.04.035

    Article  CAS  Google Scholar 

  8. Feng Y, Li Y, Wang JC, Wu MM, Fan HL, Mi J (2017) Insights to the microwave effect in the preparation of sorbent for H2S removal: desulfurization kinetics and characterization. Fuel. 203:233–243. https://doi.org/10.1016/j.fuel.2017.04.095

    Article  CAS  Google Scholar 

  9. Ren Z, Quan S, Zhu Y, Chen L, Deng W, Zhang B (2015) Purification of yellow phosphorus tail gas for the removal of PH3 on the spot with flower-shaped CuO/AC. RSC Adv 5:29734–29740. https://doi.org/10.1039/c5ra00578g

    Article  Google Scholar 

  10. Rupp EC, Granite EJ, Stanko DC (2013) Laboratory scale studies of Pd/γ-Al2O3 sorbents for the removal of trace contaminants from coal-derived fuel gas at elevated temperatures. Fuel. 108:131–136. https://doi.org/10.1016/j.fuel.2010.12.013

    Article  CAS  Google Scholar 

  11. Li M, Huang K, Schott JA, Wu Z, Dai S (2017) Effect of metal oxides modification on CO2 adsorption performance over mesoporous carbon. Microporous Mesoporous Mater 249:34–41. https://doi.org/10.1016/j.micromeso.2017.04.033

    Article  CAS  Google Scholar 

  12. Adamu H, McCue AJ, Taylor RSF, Manyar HG, Anderson JA (2017) Simultaneous photocatalytic removal of nitrate and oxalic acid over Cu2O/TiO2 and Cu2O/TiO2-AC composites. Appl Catal B Environ 217:181–191. https://doi.org/10.1016/j.apcatb.2017.05.091

    Article  CAS  Google Scholar 

  13. Kwon YJ, Mirzaei A, Kang SY, Choi MS, Bang JH, Kim SS et al (2017) Synthesis, characterization and gas sensing properties of ZnO-decorated MWCNTs. Appl Surf Sci 413:242–252. https://doi.org/10.1016/j.apsusc.2017.03.290

    Article  CAS  Google Scholar 

  14. Lee S, Lee T, Kim D (2017) Adsorption of hydrogen sulfide from gas streams using the amorphous composite of alpha-FeOOH and activated carbon powder. Ind Eng Chem Res 56:3116–3122. https://doi.org/10.1021/acs.iecr.6b04747

    Article  CAS  Google Scholar 

  15. Wang J, Huang L, Zheng Q, Qiao Y, Wang Q (2016) Layered double hydroxides:oxidized carbon nanotube nanocomposites for CO2 capture. J Ind Eng Chem 36:255–262. https://doi.org/10.1016/j.jiec.2016.02.010

    Article  CAS  Google Scholar 

  16. Song X, Li S, Li K, Ning P, Wang C, Sun X et al (2018) Preparation of cu-Fe composite metal oxide loaded SBA-15 and its capacity for simultaneous catalytic oxidation of hydrogen sulfide and phosphine. Microporous Mesoporous Mater 259:89–98. https://doi.org/10.1016/j.micromeso.2017.10.004

    Article  CAS  Google Scholar 

  17. Liu X, Sun F, Qu Z, Gao J, Wu S (2016) The effect of functional groups on the SO2 adsorption on carbon surface I: a new insight into noncovalent interaction between SO2 molecule and acidic oxygen-containing groups. Appl Surf Sci 369:552–557. https://doi.org/10.1016/j.apsusc.2015.12.119

    Article  CAS  Google Scholar 

  18. Novoselov KS, Geim AK, Morozov SV, Jiang D, Zhang Y, Dubonos SV et al (2004) Electric field effect in atomically thin carbon films. Science. 306:666–669. https://doi.org/10.1126/science.1102896

    Article  CAS  PubMed  Google Scholar 

  19. Castro Neto AH, Guinea F, Peres NMR, Novoselov KS, Geim AK (2009) The electronic properties of graphene. Rev Mod Phys 81:109–162. https://doi.org/10.1103/RevModPhys.81.109

    Article  CAS  Google Scholar 

  20. Cooper DR, D’Anjou B, Ghattamaneni N, Harack B, Hilke M, Horth A et al (2012) Experimental review of graphene. ISRN Condensed Matter Physics 2012:1–56. https://doi.org/10.5402/2012/501686

    Article  CAS  Google Scholar 

  21. Muhammad S, Xu H-L, Zhong R-L, Su Z-M, Al-Sehemi AG, Irfan A (2013) Quantum chemical design of nonlinear optical materials by sp2-hybridized carbon nanomaterials: issues and opportunities. J Mater Chem C 1:5439. https://doi.org/10.1039/c3tc31183j

    Article  CAS  Google Scholar 

  22. Guo H, Li M, Liu X, Meng C, Linguerri R, Han Y et al (2017) Fe atoms trapped on graphene as a potential efficient catalyst for room-temperature complete oxidation of formaldehyde: a first-principles investigation. Catal Sci Technol 7:2012–2021. https://doi.org/10.1039/c7cy00307b

    Article  CAS  Google Scholar 

  23. Li X, Ma Y, Yang Z, Huang D, Xu S, Wang T et al (2017) In situ preparation of magnetic Ni-au/graphene nanocomposites with electron-enhanced catalytic performance. J Alloys Compd 706:377–386. https://doi.org/10.1016/j.jallcom.2017.02.192

    Article  CAS  Google Scholar 

  24. Moussa H, Girot E, Mozet K, Alem H, Medjahdi G, Schneider R (2016) ZnO rods/reduced graphene oxide composites prepared via a solvothermal reaction for efficient sunlight-driven photocatalysis. Appl Catal B Environ 185:11–21. https://doi.org/10.1016/j.apcatb.2015.12.007

    Article  CAS  Google Scholar 

  25. Li F, Shu H, Hu C, Shi Z, Liu X, Liang P et al (2015) Atomic mechanism of electrocatalytically active Co-N complexes in graphene basal plane for oxygen reduction reaction. ACS Appl Mater Interfaces 7:27405–27413. https://doi.org/10.1021/acsami.5b09169

    Article  CAS  PubMed  Google Scholar 

  26. Lu L, Tian H, He J, Yang Q (2016) Graphene–MnO2 hybrid nanostructure as a new catalyst for formaldehyde oxidation. J Phys Chem C 120:23660–23668. https://doi.org/10.1021/acs.jpcc.6b08312

    Article  CAS  Google Scholar 

  27. Petit C, Peterson GW, Mahle J, Bandosz TJ (2010) The effect of oxidation on the surface chemistry of sulfur-containing carbons and their arsine adsorption capacity. Carbon. 48:1779–1787. https://doi.org/10.1016/j.carbon.2010.01.024

    Article  CAS  Google Scholar 

  28. Buasaeng P, Rakrai W, Wanno B, Tabtimsai C (2017) DFT investigation of NH3, PH3, and AsH3 adsorptions on Sc-, Ti-, V-, and Cr-doped single-walled carbon nanotubes. Appl Surf Sci 400:506–514. https://doi.org/10.1016/j.apsusc.2016.12.215

    Article  CAS  Google Scholar 

  29. Kunaseth M, Mudchimo T, Namuangruk S, Kungwan N, Promarak V, Jungsuttiwong S (2016) A DFT study of arsine adsorption on palladium doped graphene: effects of palladium cluster size. Appl Surf Sci 367:552–558. https://doi.org/10.1016/j.apsusc.2016.01.139

    Article  CAS  Google Scholar 

  30. Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals. J Chem Phys 82:299–310. https://doi.org/10.1063/1.448975

    Article  CAS  Google Scholar 

  31. Wadt WR, Hay PJ (1985) Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi. J Chem Phys 82:284–298. https://doi.org/10.1063/1.448800

    Article  CAS  Google Scholar 

  32. Xu S, Wang J, Zhao F, Xia H, Wang Y (2015) Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands: a joint experimental and theoretical investigation. J Mol Model 21. https://doi.org/10.1007/s00894-015-2857-0

  33. Cortes-Arriagada D (2016) Expanding the environmental applications of metal (Al, Ti, Mn, Fe) doped graphene: adsorption and removal of 1,4-dioxane. Phys Chem Chem Phys 18:32281–32292. https://doi.org/10.1039/c6cp07311e

    Article  CAS  PubMed  Google Scholar 

  34. Zhang X, Gui Y, Xiao H, Zhang Y (2016) Analysis of adsorption properties of typical partial discharge gases on Ni-SWCNTs using density functional theory. Appl Surf Sci 379:47–54. https://doi.org/10.1016/j.apsusc.2016.04.048

    Article  CAS  Google Scholar 

  35. Bak S-M, Kim K-H, Lee C-W, Kim K-B (2011) Mesoporous nickel/carbon nanotube hybrid material prepared by electroless deposition. J Mater Chem 21:1984–1990. https://doi.org/10.1039/c0jm00922a

    Article  CAS  Google Scholar 

  36. Denis PA, Huelmo CP, Martins AS (2016) Band gap opening in dual-doped monolayer graphene. J Phys Chem C 120:7103–7112. https://doi.org/10.1021/acs.jpcc.5b11709

    Article  CAS  Google Scholar 

Download references

Acknowledgements

This work was supported by the National Natural Science Foundation of China (51708266 and 21367016).

Author information

Authors and Affiliations

Authors

Corresponding authors

Correspondence to Ping Ning or Lihong Tang.

Additional information

Publisher’s note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Electronic supplementary material

ESM 1

(DOCX 2923 kb)

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Li, Y., Sun, X., Zhou, L. et al. Density functional theory analysis of selective adsorption of AsH3 on transition metal-doped graphene. J Mol Model 25, 145 (2019). https://doi.org/10.1007/s00894-019-3991-x

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s00894-019-3991-x

Keywords

Navigation