Enhanced Catalytic Activity of α-Fe2O3 with the Adsorption of Gases for Ammonia Synthesis

Abstract:

Article Preview

Ab initio density functional theory employed to study the adsorption of hydrogen and nitrogen gas molecule on the α-Fe2O3 (111) surface for ammonia synthesis. The calculated adsorption energy is-4.70kcal/mol, -4.60kcal/mol,-4.38kcal/mol and-3.77kcal/mol for different orientations of adsorbed gas molecules and shows that system is stable and gas molecules have adsorbed. It can also be seen with adsorption of gas molecules the net spin of hematite enhanced from 0 to 2 hence confirms the activity of hematite surface. Hematite nanowires synthesized by oxidation method. Raman spectrum analyses demonstrates that the nanowires are single-crystalline. Field Emission Scanning Electron Microscopy (FESEM) reveals that the nanowires have lengths of 10-25 μm. The magnetic saturation of the nanowires is 15.6 emu/g investigated by vibrating sample magnetometer (VSM). Ammonia was synthesized by magnetic induction method using the hematite nanowires as catlyst and quantified by Kjeldahl method. It is found that the role of gases adsorption was able to enhance catalytic activity of hematite nanowires for the ammonia synthesis. This green synthesis method could be a contender to the Haber-Bosch process currently used by the industry.

Info:

Periodical:

Edited by:

Mohd Hamdi Abdul Shukor and Hao Gong

Pages:

15-18

DOI:

10.4028/www.scientific.net/MSF.880.15

Citation:

S. Qureshi et al., "Enhanced Catalytic Activity of α-Fe2O3 with the Adsorption of Gases for Ammonia Synthesis", Materials Science Forum, Vol. 880, pp. 15-18, 2017

Online since:

November 2016

Export:

Price:

$38.00

* - Corresponding Author

[1] B. Hammer and N. JK, Why gold is the noblest of all the metals, Nature, vol. 376, pp.238-240, (1995).

DOI: 10.1038/376238a0

[2] H. Liu, Ammonia synthesis catalysts: innovation and Practice, World Scientific Publishing Company, (2013).

[3] V. Polshettiwar, J. Basset and D. Astruc, Editorial: Nanoscience Makes Catalysis Greener, ChemSusChem, vol. 5, no. 1, pp.6-8, (2012).

DOI: 10.1002/cssc.201100850

[4] C. T. Rodgers , Magnetic field effects in chemical systems, Pure and Applied Chemistry, vol. 81, no. 1, pp.19-43, (2009).

[5] N. Yahya , P. Puspitasari and N. H. Noordin, Ammonia Synthesis Using Magnetically Induced Reaction, Defect and Diffusion Forum, pp.329-336, 3 (2013).

DOI: 10.4028/www.scientific.net/ddf.334-335.329

[6] N. Y. Dzade, A. Roldan and N. H. de Leeuw, A density functional theory study of the adsorption of benzene on hematite (α-Fe2O3)surfaces, Minerals, vol. 4, pp.89-115, (2014).

DOI: 10.3390/min4010089

[7] S. J. Clark, M. D. Segall, C. J. Pick, P. J. Hasnip, M. I. J Probert, K. Refson and M. C. Payne, First principles methods using CASTEP, Z. Kristallogr, vol. 220, p.567–570, (2005).

DOI: 10.1524/zkri.220.5.567.65075

[8] A. D. Becke , Density-functional exchange-energy approximation with correct asymptotic behavior, PhysRev A, vol. 38, no. 6, pp.3098-3100, (1988).

DOI: 10.1103/physreva.38.3098

[9] J. Ruiyu, L. Dengyang, C. Chao, Z. Tao, Y. Fanfan and Z. Jinhong, Adsorption simulation of sulfur oxide on the surface of metal, Journal of Chemical and Pharmaceutical Research, vol. 6, no. 3, pp.949-954, (2014).

[10] N. Albert G, S. Rackauskas, H. Jiang, Y. Tian, P. R. Mudimela, S. D. . Shandakov, L. I. Nasibulina, S. Jani and E. I. Kauppinen, Simple and Rapid Synthesis of α-Fe2O3 Nanowires Under Ambient Conditions, Nano Research, vol. 2, pp.373-379, (2009).

DOI: 10.1007/s12274-009-9036-5

[11] T. Kitagawa, The relationship between the magnetic moment of a metal atom and its catalytic activity, The Review of Physical Chemistry of Japan, vol. 11, no. 2, pp.71-75, (1937).

In order to see related information, you need to Login.