Quantum Chemical Calculations of Reaction Mechanism of Carbothermal Reduction of TiO2 in Vacuum

H.Y. Sun; X. Kong; W. Sen

doi:10.14233/ajchem.2015.17791

Issue

Vol. 27 No. 6 (2015): Vol 27 Issue 6

Issue Published : March 17, 2015

This work is licensed under a Creative Commons Attribution 4.0 International License.

Quantum Chemical Calculations of Reaction Mechanism of Carbothermal Reduction of TiO2 in Vacuum

https://doi.org/10.14233/ajchem.2015.17791

H.Y. Sun

College of Science, Honghe University, Mengzi, P.R. China

X. Kong

College of Science, Honghe University, Mengzi, P.R. China

W. Sen

Yunnan Tin Company Limited, Gejiu, P.R. China

Corresponding Author(s) : H.Y. Sun

sunhongyan0404@126.com

Asian Journal of Chemistry, Vol. 27 No. 6 (2015): Vol 27 Issue 6
Article Published : March 18, 2015

Abstract

Density functional theory with generalized gradient approximation was used to preliminarily study the reaction mechanism of carbothermal reduction of TiO₂ on the material studies by quantum chemical calculations. The results show that in the beginning reaction of carbothermal reduction of TiO₂, the solid-solid reaction mainly occurs between TiO₂ and carbon. In the initial reaction stage of carbothermal reaction of TiO₂, the low-valence titanium oxide TiO_x (x < 2) and carbon monoxide gas will be easily produced and the probability of TiC_xO_1-x is very low. The gas-solid reaction between TiO_x (x < 2) and carbon monoxide occurred easily with the reaction proceeding and finally TiC was obtained.

Keywords

Carbothermal reduction TiC TiO2 Quantum chemical calculations Vacuum

Sun, H., Kong, X., & Sen, W. (2015). Quantum Chemical Calculations of Reaction Mechanism of Carbothermal Reduction of TiO2 in Vacuum. Asian Journal of Chemistry, 27(6), 2112–2116. https://doi.org/10.14233/ajchem.2015.17791

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References

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References

Y. Gotoh, K. Fujimura, M. Koike, Y. Ohkoshi, M. Nagura, K. Akamatsu and S. Deki, Mater. Res. Bull., 36, 2263 (2001); doi:10.1016/S0025-5408(01)00713-9.

S. Zhang, C.H. Zhang, W.W. Wu, M.C. Wang, C.S. Liu, S.Z. Li and S. Li, Acta Metall. Sin., 38, (2002).

W. Sen, B.Q. Xu, B. Yang, H.Y. Sun, J.X. Song, H.L. Wan and Y.N. Dai, Trans. Nonferrous Met. Soc., 21, 185 (2011); doi:10.1016/S1003-6326(11)60697-3.

Y.C. Woo, H.J. Kang and D.J. Kim, J. Eur. Ceram. Soc., 27, 719 (2007); doi:10.1016/j.jeurceramsoc.2006.04.090.

L.M. Berger and W. Gruner, Int. J. Refract. Met. Hard Mater., 20, 235 (2002); doi:10.1016/S0263-4368(02)00019-7.

D.P. Xiang, Y. Liu, S.J. Gao and M.J. Tu, J. Mater. Charact., 59, 241 (2008); doi:10.1016/j.matchar.2006.12.011.

D.P. Xiang, Ph.D. Thesis, Applied Fundamental Research on Preparation of Ti(C,N) based on Carbothermal Reduction-Nitridation of Nano-TiO2, Peking University, Peking, China (2005).

A. Afir, M. Achour and N. Saoula, J. Alloys Comp., 288, 124 (1999); doi:10.1016/S0925-8388(99)00112-7.

A. Maitre, D. Tetard and P. Lefort, J. Eur. Ceram. Soc., 20, 15 (2000); doi:10.1016/S0955-2219(99)00074-6.

L.M. Berger, W. Gruner, E. Langholf and S. Stolle, Int. J. Refract. Met. Hard Mater., 17, 235 (1999); doi:10.1016/S0263-4368(98)00077-8.

Y.F. Li, J.Q. Zhu, H. Liu, P. Wang and P.H. Tian, Acta Phys. Chim. Sin., 27, 1081 (2011); doi:10.3866/PKU.WHXB20110516.

J.K. Yan, G.Y. Gan, F. Jing, J.C. Chen and B. Xiao, Acta Phys. Sin., 57, 3769 (2008).

M. Menetrey, A. Markovits and C. Minot, Surf. Sci., 524, 49 (2003); doi:10.1016/S0039-6028(02)02464-0.

P. Gianfranco, M.F. Anna, S.B. Paul, Surf. Sci., 350, (1996).

J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996); doi:10.1103/PhysRevLett.77.3865.

Y.H. Cheng, X.L. Chen, X.J. Xie, H. Cui and W.T. Feng, The Tenth National Conference on Engineering Dielectrics, Chengdu, Sichuan, China, Oct 28-30 (2005).

Issue

Vol. 27 No. 6 (2015): Vol 27 Issue 6

Quantum Chemical Calculations of Reaction Mechanism of Carbothermal Reduction of TiO2 in Vacuum

Corresponding Author(s) : H.Y. Sun

Abstract

Keywords

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