Skip to main content

Modeling arsenic removal by nanoscale zero-valent iron


Arsenic removal by nanoscale zero-valent iron (NZVI) was modeled using the USGS geochemical program PHREEQC. The Dzombak and Morel adsorption model was used. The adsorption of As(V) onto NZVI was assumed to happen because of the hydrous ferric oxide (Hfo) which was the surface oxide for the model. The model predicted results were compared with the experimental data. While the experimental study reported that 99.57% arsenic removal by NZVI, the model predicted 99.82% removal which is about 0.25% variation. All the arsenic species have also been predicted to be significantly removed by adsorption onto NZVI surface. The effect of pH on As(V) removal efficiency was also evaluated using the model and it was found that above point-of-zero-charge (PZC), the adsorption of As(V) decreases with the increase of pH. The authors conclude that PHREEQC can be used to model contaminant adsorption by nanomaterials.

This is a preview of subscription content, access via your institution.

Fig. 1
Fig. 2


  • Akram, Z., Jalali, S., Shami, S. A., Ahmad, L., Batool, S., & Kalsoom, O. (2010). Adverse effects of arsenic exposure on uterine function and structure in female rat. Experimental and Toxicologic Pathology, 62(4), 451–459.

    CAS  Article  Google Scholar 

  • Allison, J. D., Brown, D. S., & Novo-Gradac, K. J. (1990). MINTEQA2/PRODEFA2–a geochemical assessment model for environmental systems. Athens: US Environ. Protec. Agency.

    Google Scholar 

  • Almeelbi, T., & Bezbaruah, A. N. (2012). Aqueous phosphate removal using nanoscale zero-valent iron. Journal of Nanoparticle Research, 14, 1–14.

    Article  Google Scholar 

  • Babaee, Y., Mulligan, C. N., & Rahaman, M. S. (2017). Stabilization of Fe/Cu nanoparticles by starch and efficiency of arsenic adsorption from aqueous solutions. Environment and Earth Science, 76, 1–12.

    CAS  Article  Google Scholar 

  • Bae, S., Collins, R. N., Waite, T. D., & Hanna, K. (2018). Advances in surface passivation of nanoscale zerovalent iron: a critical review. Enviromental Science & Technology, 52(21), 12010–12025.

    CAS  Article  Google Scholar 

  • Bezbaruah, A. N., Kalita, H., Almeelbi, T., Capecchi, C. L., Jacob, D. L., Ugrinov, A. G., & Payne, S. A. (2013). Ca-alginate-entrapped nanoscale iron: arsenic treatability and mechanism studies. Journal of Nanoparticle Research, 16: 2175(1).

  • Deng, W., Zhou, Z., Zhang, X., Yang, Y., Sun, Y., Wang, Y., & Liu, T. (2018). Remediation of arsenic (III) from aqueous solutions using zero-valent iron (ZVI) combined with potassium permanganate and ferrous ions. Water Science and Technology, 77(2), 375–386.

    CAS  Article  Google Scholar 

  • Dzombak, D. A., & Morel, F. M. M. (1990). Surface complexation modeling: hydrous ferric oxide. Toronto: Wiley.

    Google Scholar 

  • Joshi, A., & Chaudhuri, M. (1996). Removal of arsenic from ground water by iron oxide-coated sand. Journal of Environmental Engineering-Asce, 122(8), 769–771.

    CAS  Article  Google Scholar 

  • Kanel, S. R., Manning, B., Charlet, L., & Choi, H. (2005). Removal of arsenic (III) from groundwater by nanoscale zero-valent iron. Environmental Science & Technology, 39(5), 1291–1298.

    CAS  Article  Google Scholar 

  • Kanel, S. R., Greneche, J. M., & Choi, H. (2006). Arsenic(V) removal from groundwater using nano scale zero-valent iron as a colloidal reactive barrier material. Environmental Science and Technology, 40(6), 2045–2050.

    CAS  Article  Google Scholar 

  • Krajangpan, S., Kalita, H., Chisholm, B. J., & Bezbaruah, A. N. (2012). Iron nanoparticles coated with amphiphilic polysiloxane graft copolymers: dispersibility and contaminant treatability. Environmental Science & Technology, 46(18), 10130–10136.

    CAS  Google Scholar 

  • Lisabeth, L. D., Ahn, H. J., Chen, J. J., Sealy-Jefferson, S., Burke, J. F., & Meliker, J. R. (2010). Arsenic in drinking water and stroke hospitalizations in Michigan. Stroke, 41(11), 2499–2504.

    CAS  Article  Google Scholar 

  • Liu, A. R., Wang, W., Liu, J., Fu, R. B., & Zhang, W. X. (2018). Nanoencapsulation of arsenate with nanoscale zero-valent iron (nZVI): a 3D perspective. Science Bulletin, 63, 1641–1648.

    CAS  Article  Google Scholar 

  • Natural Research Council (NRC). (2001). Arsenic in drinking water.

  • Parkhurst, D.L., & Appelo, C.A.J. (2013) Description of input and examples for PHREEQC version 3—a computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations: U.S. Geological Survey Techniques and Methods, book 6, chap. A43, p. 497. Available only at May 2019.

  • Rozell, D. P. E. (2010). Modeling the removal of arsenic by Iron oxide coated sand. Journal of Environmental Engineering-Asce, 136(2), 246–248.

    CAS  Article  Google Scholar 

  • Shiber, J. G. (2005). Arsenic in domestic well water and health in Central Appalachia, USA. Water Air and Soil Pollution, 160(1–4), 327–341.

    CAS  Article  Google Scholar 

  • Suazo-Hernández, J., Sepúlveda, P., Manquián-Cerda, K., Ramírez-Tagle, R., Rubio, M. A., Bolan, N., Sarkar, B., & Arancibia-Miranda, N. (2019). Synthesis and characterization of zeolite-based composites functionalized with nanoscale zero-valent iron for removing arsenic in the presence of selenium from water. Journal of Hazardous Materials, 373, 810–819.

    Article  Google Scholar 

  • Tang, S. C. N., & Lo, I. M. C. (2013). Magnetic nanoparticles: essential factors for sustainable environmental applications. Water Research, 47(8), 2613–2632.

    CAS  Article  Google Scholar 

  • Tucek, J., Prucek, R., Kolarik, J., Zoppellaro, J., Petr, M., Filip, J., Sharma, V. K., & Zboril, R. (2017). Zero-valent iron nanoparticles reduce arsenites and arsenates to as(0) firmly embedded in core-shell superstructure: challenging strategy of arsenic treatment under anoxic conditions. ACS Sustainable Chemistry & Engineering, 5, 3027–3038.

    CAS  Article  Google Scholar 

  • United States Environmental Protection Agency (USEPA). (2001). National primary drinking water regulations: arsenic and clarifications to compliance and new source contaminants monitoring: delay of effective date. Federal Register, 66, 28342–28350.

    Google Scholar 

  • United States Environmental Protection Agency (USEPA). (2004). Capital costs of arsenic removal technologies U.S. EPA arsenic removal technology demonstration program round 1 (by Chen ASC, Wang L, Oxenham JL, Condit WE). EPA/600/R-04/201, Cincinnati.

  • Wang, C. M., Baer, D. R., Amonette, J. E., Engelhard, M. H., Antony, J., & Qiang, Y. (2009). Morphology and electronic structure of the oxide shell on the surface of iron nanoparticles. Journal of the American Chemical Society, 131(25), 8824–8832.

    CAS  Article  Google Scholar 

  • World Health Organization WHO. (2019). Arsenic. Avaialable at Accessed May 2019.

  • Yan, W., Ramos, M. A. V., Koel, B. E., & Zhang, W. X. (2010). Multi-tiered distributions of arsenic in iron nanoparticles: observation of dual redox functionality enabled by a core-shell structure. Chemical Communications, 46(37), 6995–6997.

    CAS  Article  Google Scholar 

Download references


A part of the work was done with funding provided by the National Science Foundation (NSF grant no. CBET- 1707093, PI: Bezbaruah). Umma Rashid was partially supported by the North Dakota Water Resources Research Institute (NDWRRI) through a fellowship.

Author information

Authors and Affiliations


Corresponding author

Correspondence to Achintya N. Bezbaruah.

Ethics declarations

Ethical approval

This article does not contain any studies with human participants performed by any of the authors.

Conflict of interest

The authors declare that they have no conflict of interest.


Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the NSF and NDWRRI.

Additional information

Publisher’s note

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

Rights and permissions

Reprints and Permissions

About this article

Verify currency and authenticity via CrossMark

Cite this article

Rashid, U.S., Saini-Eidukat, B. & Bezbaruah, A.N. Modeling arsenic removal by nanoscale zero-valent iron. Environ Monit Assess 192, 110 (2020).

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI:


  • Nanomaterials
  • Dzombek and Morel
  • Arsenic
  • Zero-valent iron
  • Hydrous ferric oxide