Investigation of CO Adsorption on Hydroxyapatite (001) Surface Using Density Functional Theory

Abstract:

Hydroxyapatite (HA) is a phosphate mineral with the chemical formula of Ca₁₀(PO₄)₆(OH)₂. The presence of pores in HA allows easy interaction with other compounds, so it can be used to detect the CO gas. Other than that, the hydroxyl group in hydroxyapatite allows the ion exchange process, a significant reaction in a gas sensor. The interaction of hydroxyapatite with CO gas has been studied using density functional theory. The HA adsorption potential energy surface was investigated using slab model with (001) expansion and 10 Å vacuum. CO gas kept fixed 1.0 Å above the HA surface and traced along the surface with grid 10×10. The result shows that the surface is divided into two main potentials that more likely and unlikely for CO to stay. The CO gas is most likely to stay between two oxygen from (PO₃) tetrahedral that pointing down.

• Periodical: Materials Science Forum (Volume 1028)
• Pages: 215-220
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.1028.215
• Online since: April 2021
• Authors: Liza Saharani Hamzah*, Juliandri Juliandri, Atiek Rostika Noviyanti, Budi Adiperdana, Risdiana Risdiana
• Keywords: Density Functional Theory, Gas Sensor, Hydroxyapatite, Potential Energy Surface, Slab

References

[1] C.M. Chiu, Y.H. Chang, C.M. Chiu, and Y.H. Chang, The structure, electrical and sensing properties for CO of the La0.8Sr0.2Co1-xNixO3 system, Mater. Sci. Eng. A Struct. 266 (1999) 93–98.

DOI: 10.1016/s0921-5093(99)00037-4

[2] R. Malik, V.K. Tomer, Y.K. Mishra, and L. Lin, Functional gas sensing nanomaterials: A panoramic view, App. Phys. Rev. 7 (2020) 021301.

DOI: 10.1063/1.5123479

[3] T. Zhang, L. Liu, Q. Qi, S. Li, and G. Lu, Development of microstructure In/Pd-doped SnO2 sensor for low-level CO detection, Sensors Actuators B Chem. 139 (2009) 287–291.

DOI: 10.1016/j.snb.2009.03.036

[4] T. Yanagimoto, Y.T. Yu, and K. Kaneko, Microstructure and CO gas sensing property of Au/SnO2 core-shell structure nanoparticles synthesized by precipitation method and microwave-assisted hydrothermal synthesis method, Sensors Actuators B Chem. 166 (2012) 31–35.

DOI: 10.1016/j.snb.2011.11.047

[5] J.H. Sung, Y.S. Lee, J.W. Lim, Y.H. Hong, and D.D. Lee, Sensing characteristics of tin dioxide/gold sensor prepared by coprecipitation method, Sensors Actuators B Chem. 66 (2000) 149–152.

DOI: 10.1016/s0925-4005(00)00319-1

[6] A.N. Petrov, O.F. Kononchuk, A.V. Andreev, V.A. Cherepanov, and P. Kofstad, Crystal structure, electrical and magnetic properties of La1 − xSrxCoO3 – y, Solid State Ionics 3–4 (1995) 189–199.

DOI: 10.1016/0167-2738(95)00114-l

[7] A. Zuev, A. Vylkov, A. Petrov, and D. Tsvetkov, Defect structure and defect-induced expansion of undoped oxygen deficient perovskite LaCoO3−δ, Solid State Ionics 179 (2008) 1876–1879.

DOI: 10.1016/j.ssi.2008.06.001

[8] J.G. Morales, J.J. Burgues, T. Boix, J. Fraile and, R.R. Clemente, Precipitation of Stoichiometric Hydroxyapatite by a Continuous Method, Cryst. Res. Technol 35 (2001) 15-22.

DOI: 10.1002/1521-4079(200101)36:1<15::aid-crat15>3.0.co;2-e

[9] M. Aizawa, F.S. Howell, K. Itatani, Y. Yokogawa, K. Nishizawa, M. Toriyama, and T. Kameyama, Fabrication of porous ceramics with well-controlled open pores by sintering of fibrous hydroxyapatite particles, J. Ceram. Soc. (2000) 249-253.

DOI: 10.2109/jcersj.108.1255_249

[10] H. Tanaka, M. Chikazawa, K. Kandori, and T. Ishikawa, Influence of thermal treatment on the structure of calcium hydroxyapatite, Phys. Chem. Chem. Phys. 2 (2000) 2647-2650.

DOI: 10.1039/b001877p

[11] R.N. Panda, H. Ming-Fa, R.J. Chung, and T.S. Chin, X-Ray Diffractometry and X-Ray Photoelectron Spectroscopy Investigations of Nanocrytalline Hydroxyapatite Synthesized by a Hydroxide Gel Technique, Jpn J. Appl. Phys. 40 (2000) 5030.

DOI: 10.1143/jjap.40.5030

[12] M.A. Verges, C.F. Ganzalez, M.M. Gallego, J.D. Solier, I. Cachadina, and E. Matijevic , A new route for the synthesis of calcium-deficient hydroxyapatites with low Ca/P ratio: Both spectroscopic and electric characterization, J. Matter. Res. 15 (2000) 2526.

DOI: 10.1557/jmr.2000.0362

[13] M. Nagai, T. Nishino, and T. Saeki, A new type of CO2 gas sensor comprising porous hydroxyapatite ceramics, Sensors & Actuators 15 (1988) 145.

DOI: 10.1016/0250-6874(88)87004-5

[14] K.A. Gross, C.C. Berndt, P. Stephens, and R. Dinnebier, Oxyapatite in hydroxyapatite coatings, J. Matter. Sci. 33 (1998) 3985–3991.

[15] N.A.N Ayawei, Ebelegi, and D. Wankasi, Modelling and interpretation of adsorption isotherms. Hindawi 11 (2017).

DOI: 10.1155/2017/3039817

[16] R.U. Mene, M.P. Mahabole, K.C. Mohite, and R.S. Khairnar, Improved gas sensing and dielectric properties of Fe doped hydroxyapatite thick films: Effect of molar concentrations, Materials Research Bulletin 50 (2014) 227–234.

DOI: 10.1016/j.materresbull.2013.10.040

[17] R.U. Mene, M.P. Mahabole, K.C. Mohite, and R.S. Khairnar, Fe doped hydroxyapatite thick films modified via swift heavy ion irradiation for CO and CO2 gas sensing application, Journal of Alloys and Compounds 584 (2014) 487–493.

DOI: 10.1016/j.jallcom.2013.09.111

[18] L. Huixia, L. Yong, L. Lanlan, T. Yanni, Z. Qing, and L. Kun, Development of ammonia sensors by using conductive polymer / hydroxyapatite composite materials, Materials Science & Engineering C 59 (2016) 438–444.

DOI: 10.1016/j.msec.2015.10.036

[19] S.R. Anjum, V.N. Narwade, K.A. Bogle, and R.S. Khairnar, Graphite doped Hydroxyapatite nanoceramic: Selective alcohol sensor, Nano-Structures and Nano-Objects 14 (2018) 98–105.

DOI: 10.1016/j.nanoso.2018.01.010

[20] U.M. Ravindra, P.M. Megha, S. Ramphal, and S.K, Rajendra, Enhancement in CO gas sensing properties of hydroxyapatite thick films: Effect of swift heavy ion irradiation, Vacuum 86 (2011) 66-71.

DOI: 10.1016/j.vacuum.2011.04.015

[21] J.C. Ding, H.Y. Li, T.C. Cao, Z.X. Cai, X.X. Wang, and X. Guo, Characteristics and sensing properties of CO gas sensors based on LaCo1−xFexO3 nanoparticles, Solid State Ionics 303 (2017) 97–102.

DOI: 10.1016/j.ssi.2017.02.021

[22] P. Giannozzi, S. Baroni, N. Bonini et al., Quantum Espresso: A modular and open-source software project for quantum simulations of materials, J. Phys. Cond. Mat. 21 (2009) 395502.

[23] P. Giannozzi, O. Andreussi, T. Brumme et al., Advanced capabilities for materials modelling with Quantum Espresso, J. Phys. Cond. Mat. 29 (2017) 465901.

[24] J.M. Hughes, M. Cameron, and K.D. Crowley, Structural variation in natural F, OH, and Cl apatites, American Mineralogist 74 (1989) 870-876.

[25] P.E. Blöchl, Projector Augmented-Wave method, Phys. Rev. B 50 (1994) 953-979.

[26] J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, and K. Burke, Restoring the density-gradient expansion for exchange in solids and surfaces, Phys. Rev. Lett. 100 (2008) 136406.

DOI: 10.1103/physrevlett.102.039902

[27] W. Zu and P. Wu, Surface energy of hydroxyapatite: A DFT study, Chem. Phys. Lett. 396 (2004) 38-42.