Adsorption behaviors of hydrogen sulphide on Au(110) nanoslit array surfaces using molecular dynamics simulations

Molecular Simulation

Volumn 42, Issue 17, 2016, Pages 1429-1436

  Kuo, Jenn Kun ^a   Huang, Pei Hsing ^b   Huang, Tzu Hsiu ^b   Luo, Jheng Yu ^b  

^a NATIONAL UNIVERSITY OF TAINAN   (Taiwan)

^b NATIONAL PINGTUNG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Taiwan)

Author keywords

adsorption; gas sensor; Hydrogen sulphide; molecular dynamics simulation

Indexed keywords

ADSORBATES; CHEMICAL SENSORS; DESORPTION; HYDROGEN SULFIDE; MOLECULAR DYNAMICS; MOLECULES; SULFUR COMPOUNDS;

ADSORBATE CONCENTRATION; ADSORBATE MOLECULES; ADSORPTION BEHAVIOR; ADSORPTION BEHAVIOUR; ADSORPTION ENERGIES; LOW CONCENTRATIONS; MOLECULAR DYNAMICS SIMULATIONS; SYSTEM TEMPERATURE;

ADSORPTION;

EID: 84976415375     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2016.1185792     Document Type: Article

References (24)

1. D.M.Jaffey, R.J.Madix. The adsorption of hydrogen sulfide on clean and sulfided Au(110). Surf. Sci. 1991;258:359–375.10.1016/0039-6028(91)90930-Q
2. G.Lei, C.Liu, H.Xie, et al. Removal of hydrogen sulfide from natural gas by the graphene-nanotube hybrid structure:A molecular simulation. Chem. Phys. Lett. 2014;616–617:232–236.10.1016/j.cplett.2014.10.054
3. Y.Yu, S.J.Dixon-WarrenSt.J, N.Astle. Molecular-beam study of the adsorption and desorption of hydrogen sulfide on Ag{111}. Chem. Phys. Lett. 1999;312:455–460.10.1016/S0009-2614(99)00846-5
4. R.Nevels, G.R.Welch, P.S.Cremer, et al. Figuration and detection of single molecules. Mol. Phys. 2012;110:1993–2000.10.1080/00268976.2012.706326
5. O.Voznyy, J.J.Dubowski. Adsorption kinetics of hydrogen sulfide and thiols on GaAs (001) surfaces in a vacuum. J. Phys. Chem. C. 2008;112:3726–3733.10.1021/jp075968x
6. M.Kharatha, A.Vaez, A.S.H.Rozatian. Molecular dynamics simulation of gas adsorption on defected graphene. Mol. Phys. 2013;111:3726–3732.10.1080/00268976.2013.785609
7. P.Cosoli, M.Ferrone, S.Pricl, et al. Hydrogen sulphide removal from biogas by zeolite adsorption:Part I. GCMC molecular simulations. Chem. Eng. J. 2008;145:86–92.10.1016/j.cej.2008.07.034
8. Y.L.Yang, W.K.Chen, C.H.Lu. Density functional theory study of H2S adsorption and decomposition on cubic ZrO2 (110) surface. Chin. J. Chem. 2009;25:1457–1463.
9. P.H.Huang, J.W.Jhan, Y.M.Cheng, et al. Effects of carbonization parameters of Moso bamboo-based porous charcoal on capturing carbon dioxide. Sci. World J. 2014:937867, 8 p.
10. P.H.Huang, H.H.Cheng, S.H.Lin. Adsorption of carbon dioxide onto activated carbon prepared from coconut shells. E.-J. Chem. 2015;2015:106590, 10 p.
11. M.Svoboda, J.K.Brennan, M.Lisal. Molecular dynamics simulation of carbon dioxide in single-walled carbon nanotubes in the presence of water:structure and diffusion studies. Mol. Phys. 2015;113:1124–1136.10.1080/00268976.2015.1005190
12. C.Sun. Computational prediction of hydrogen sulfide and methane separation at room temperature by anatase titanium dioxide. Chem. Phys. Lett. 2013;557:106–109.10.1016/j.cplett.2012.12.010
13. G.P.Li, I.P.Hamilton. Complexes of small neutral gold clusters and hydrogen sulphide:a theoretical study. Chem. Phys. Lett. 2006;420:474–479.10.1016/j.cplett.2006.01.017
14. P.H.Huang, S.C.Hung, M.Y.Huang. Molecular dynamics investigations of liquid-vapor interaction and adsorption of formaldehyde, oxocarbons, and water in graphitic slit pores. Phys. Chem. Chem. Phys. 2014;16:15289–15298.10.1039/c4cp01922a
15. P.H.Huang. Molecular dynamics investigation of separation of hydrogen sulfide from acidic gas mixtures inside metal-doped graphite micropore. Phys. Chem. Chem. Phys. 2015;17:22686–22698.10.1039/C5CP02803E
16. Z.Zou, X.M.Wei, Q.P.Liu, et al. Interaction of atomic hydrogen, HS and H2S on GaAs(100). Chem. Phys. Lett. 1999;312:149–154.10.1016/S0009-2614(99)00900-8
17. M.Levitt, M.Hirshberg, R.Sharon, et al. Potential energy function and parameters for simulations of the molecular dynamics of proteins and nucleic acids in solution. Comput. Phys. Commun. 1995;91:215–231.10.1016/0010-4655(95)00049-L
18. M.Levitt, M.Hirshberg, R.Sharon, et al. Calibration and testing of a water model for simulation of the molecular dynamics of proteins and nucleic acids in solution. J. Phys. Chem. B. 1997;101:5051–5061.10.1021/jp964020s
19. S.L.Mayo, B.D.Olafson, W.A.Goddard. DREIDING:a generic force field for molecular simulations. J. Phys. Chem. 1990;94:8897–8909.10.1021/j100389a010
20. S.S.Jang, Y.H.Jang, Y.H.Kim, et al. Structures and properties of self-assembled monolayers of bistable [2]rotaxanes on Au (111) surfaces from molecular dynamics simulations validated with experiment. J. Am. Chem. Soc. 2005;127:1563–1575.10.1021/ja044530x
21. T.Kameyama, M.Dokiya, M.Fujishige, et al. Possibility for effective production of hydrogen from hydrogen sulfide by means of a porous Vycor glass membrane. Ind. Eng. Chem. Fundam. 1981;20:97–99.
22. J.M.Haile. Molecular dynamics simulation, elementary methods. New York (NY):John Wiley & Sons; 1992. ISBN 0-471-81966-2.
23. H.Y.Lai, P.H.Huang. Molecular dynamics analyses of the femtosecond laser-induced grain boundary spallation. J. Chin. Soc. Mech. Eng. 2007;28:577–583.
24. P.H.Huang. Atomistic simulations of shearing friction and dynamic adhesion of double-walled carbon nanotubes on Au substrates. Compos. Sci. Technol. 2012;72:599–607.10.1016/j.compscitech.2012.01.004