Abstract
The anchoring of small organic molecules onto the semiconductor surface has a great application for developing various molecular devices, such as novel solar cells, fuel cells, hybrid systems, sensors, and so on. In the present work, by carrying out detailed density-functional theory calculations, we have investigated the adsorption of the formic acid (HCOOH) molecule on planar and various curved silicon carbide (SiC) nanotubes. By considering both the molecular and dissociative adsorptions of HCOOH on these SiC nanomaterials, we found that the HCOOH molecule prefers to dissociate into HCOO and H group. Interestingly, different adsorption modes were found for HCOOH on SiC nanotubes, i.e. dissociative monodentate or bidentate adsorption, which depends on the tube diameter and helicity. For (n, 0) SiC nanotube, the monodentate adsorption mode is energetically favorable when n is less than 10. However, HCOOH prefers to be adsorbed on other (n, 0) SiC nanotubes in a bridged bidentate mode, which is similar to those of on (n, n) SiC nanotubes or planar SiC sheet. Moreover, upon HCOOH adsorption, these SiC nanomaterials remain to be of the semiconducting nature and their band gaps are decreased to different degrees. In addition, we also explored the effects of HCOOH coverage on its adsorption on SiC nanotube.
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Acknowledgments
This work is supported by the Committee of Education of Heilongjiang Province (11541095), the Natural Science Foundation of Heilongjiang Province (ZD200820-01, B200814), the Key Project of Chinese Ministry of Education. (No. 210060), the Scientific Research Foundation for Doctor of Harbin Normal University (08XKYL38) and the National Natural Science Foundation of China (Grant No. 21073074). The authors are grateful to the reviewers for raising invaluable comments and suggestions.
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Chen, Y., Wang, Hx., Zhao, Jx. et al. Theoretical insights into the effects of the diameter and helicity on the adsorption of formic acid on silicon carbide nanotube. J Nanopart Res 14, 675 (2012). https://doi.org/10.1007/s11051-011-0675-6
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DOI: https://doi.org/10.1007/s11051-011-0675-6