Hostname: page-component-586b7cd67f-t8hqh Total loading time: 0 Render date: 2024-11-28T07:26:57.509Z Has data issue: false hasContentIssue false
  • English
  • Français

Density functional theory study on the adsorption of H, OH, and CO and coadsorption of CO with H/OH on the Pt2Ru3 surfaces

Published online by Cambridge University Press:  30 August 2016

Md. Khorshed Alam ,
Shuhei Saito  and
Hiromitsu Takaba
Md. Khorshed Alam
Affiliation:
Department of Environmental Chemistry and Chemical Engineering, School of Advanced Engineering, Kogakuin University, Hachioji, Tokyo 192-0015, Japan
Shuhei Saito
Affiliation:
Department of Environmental Chemistry and Chemical Engineering, School of Advanced Engineering, Kogakuin University, Hachioji, Tokyo 192-0015, Japan
Hiromitsu Takaba*
Affiliation:
Department of Environmental Chemistry and Chemical Engineering, School of Advanced Engineering, Kogakuin University, Hachioji, Tokyo 192-0015, Japan
*
a) Address all correspondence to this author. e-mail: [email protected]
Get access

Abstract

This paper presents a periodic density functional theory study on the adsorption of H, CO, and OH on Pt2Ru3 alloy surfaces containing different conformations of Pt and Ru atoms. The results show that for separate adsorption, H is preferentially adsorbed at Pt sites, whereas CO and OH are preferentially adsorbed at Ru sites. The adsorption strengths of H, CO, and OH are affected by ratio of the alloying atoms in top surface, the nature of the neighboring atom nearest to the adsorption site, and the conformation of alloying atoms in subsurface. We also investigated the coadsorption of CO with OH and the coadsorption of CO with H and found that the Pt–CO bond strength weakens. We also uncovered some information about the competitive adsorption behavior of adsorbates (CO, OH) with the aim of designing CO-tolerant Pt–Ru alloy catalysts.

Keywords

Pt2Ru3 alloydensity functional theorypolymer electrolyte fuel cellcoadsorption
Type
Articles
Information
Journal of Materials Research , Volume 31 , Issue 17 , 14 September 2016 , pp. 2617 - 2626
Check for updates
Copyright
Copyright © Materials Research Society 2016 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Hoogers, G. and Thompsett, D.: Catalysis in proton exchange membrane fuel cell technology. Cattech 3, 106 (2000).Google Scholar
Gasteiger, H.A., Markovic, N., Ross, P.N., and Cairns, E.J.: Co electrooxidation on well-characterized Pt–Ru alloys. J. Phys. Chem. 98, 617 (1994).Google Scholar
Watanabe, M., Igarashi, H., and Fujino, T.: Design of CO tolerant anode catalysts for polymer electrolyte fuel cell. Electrochemistry 67, 1194 (1999).Google Scholar
Avgouropoulos, G. and Ioannides, T.: CO tolerance of Pt and Rh catalysts: Effect of CO in the gas-phase oxidation of H2 over Pt and Rh supported catalysts. Appl. Catal., B 56, 77 (2005).Google Scholar
Wang, K., Gasteiger, H.A., Markovic, N.M., and Ross, P.N.: On the reaction pathway for methanol and carbon monoxide electrooxidation on Pt–Sn alloy versus Pt–Ru alloy surfaces. Electrochim. Acta 41, 2587 (1996).Google Scholar
Carrette, L., Friedrich, K.A., and Stimming, U.: Fuel cells-fundamentals and applications. Fuel Cells 1, 5 (2001).Google Scholar
Ferrando, R., Jellinek, J., and Johnston, R.L.: Nanoalloys: From theory to applications of alloy clusters and nanoparticles. Chem. Rev. 108(3), 845 (2008).Google Scholar
Yajima, T., Uchida, H., and Watanabe, M.: In situ ATR-FTIR spectroscopic study of electro-oxidation of methanol and adsorbed co at Pt−Ru alloy. J. Phys. Chem. B 108, 2654 (2004).CrossRefGoogle Scholar
Lin, W.F., Zei, M.S., Eiswirth, M., Ertl, G., Iwasita, T., and Vielstich, W.: Electro-catalytic activity of Ru-modified Pt(111) electrodes toward co oxidation. J. Phys. Chem. B 103, 6968 (1999).Google Scholar
Park, K-W. and Sung, Y-E.: Catalytic activity of platinum on ruthenium electrodes with modified (electro) chemical states. J. Phys. Chem. B 109, 13585 (2005).Google Scholar
Lu, C., Rice, C., Masel, R.I., Babu, P.K., Waszczuk, P., Kim, H.S., Oldfield, E., and Wieckowski, A.: UHV, electrochemical NMR, and electrochemical studies of platinum/ruthenium fuel cell catalysts. J. Phys. Chem. B 106, 9581 (2002).Google Scholar
de Mongeot, F.B., Scherer, M., Gleich, B., Kopatzki, E., and Behm, R.J.: CO adsorption and oxidation on bimetallic Pt/Ru(0001) surfaces—A combined STM and TPD/TPR study. Surf. Sci. 411, 249 (1998).Google Scholar
Ge, Q., Desai, S., Neurock, M., and Kourtakis, K.: Co adsorption on Pt–Ru surface alloys and on the surface of Pt–Ru bulk alloy. J. Phys. Chem. 105, 9533 (2001).Google Scholar
Pistonesi, C., Pronsato, E., and Juan, A.: A DFT study of H adsorption on Pt(111) and Pt–Ru(111) surfaces. Appl. Surf. Sci. 254, 5827 (2008).Google Scholar
Orita, H., Itoh, N., and Inada, Y.: All electron scalar relativistic calculations on adsorption of co on Pt(111) with full-geometry optimization: A correct estimation for co site-preference. Chem. Phys. Lett. 384, 271 (2004).Google Scholar
Koper, M.T.M., Shubina, T.E., and van Santen, R.A.: Periodic density functional study of co and OH adsorption on Pt−Ru alloy surfaces: Implications for co tolerant fuel cell catalysts. J. Phys. Chem. B 106, 686 (2002).Google Scholar
Shimodaira, Y., Tanaka, T., Miura, T., Kudo, A., and Kobayashi, H.: Density functional theory study of anode reactions on Pt-based alloy electrodes. J. Phys. Chem. C 111, 272 (2007).Google Scholar
Liu, P., Logadottir, A., and Nørskov, J.K.: Modeling the electro-oxidation of co and H2/CO on Pt, Ru, PtRu and Pt3Sn. Electrochim. Acta 48, 3731 (2003).Google Scholar
Ji, Z. and Li, J.Q.: Density functional study of CO oxidation on Pt and PtMo. Chem. Phys. Lett. 424, 111 (2006).Google Scholar
Ji, Z., Jalbout, A.F., and Li, J.Q.: Adsorption and diffusion of OH on Mo modified Pt(111) surface: First-principles theory. Solid State Commun. 142, 148 (2007).Google Scholar
Koper, M.T.M. and van Santen, R.A.: Interaction of H, O and OH with metal surfaces. J. Electroanal. Chem. 472, 126 (1999).Google Scholar
Han, B.C. and Ceder, G.: Effect of coadsorption and Ru alloying on the adsorption of CO on Pt. Phys. Rev. B 74, 205418 (2006).Google Scholar
Sato, T., Kunimatsu, K., Okaya, K., Yano, H., Watanabe, M., and Uchida, H.: In situ ATR-FTIR analysis of the co-tolerance mechanism on Pt2Ru3/C catalysts prepared by the nanocapsule method. Energy Environ. Sci. 4, 433 (2011).Google Scholar
Sato, T., Okaya, K., Kunimatsu, K., Yano, H., Watanabe, M., and Uchida, H.: Effect of particle size and composition on co-tolerance at Pt–Ru/C catalysts analyzed by in situ attenuated total reflection FTIR spectroscopy. ACS Catal. 2, 450 (2012).Google Scholar
Takeguchi, T., Yamanaka, T., Asakura, K., Muhamad, E.N., Uosaki, K., and Ueda, W.: Evidence of nonelectrochemical shift reaction on a CO-tolerant high-entropy state Pt–Ru anode catalyst for reliable and efficient residential fuel cell systems. J. Am. Chem. Soc. 134, 14508 (2012).Google Scholar
Ishikawa, Y., Liao, M-S., and Cabrera, C.R.: Energetics of H2O dissociation and COads + OHads reaction on a series of Pt–M mixed metal clusters: A relativistic density-functional study. Surf. Sci. 513, 98 (2002).Google Scholar
Shubina, T.E. and Koper, M.T.M.: Quantum-chemical calculations of CO and OH interacting with bimetallic surfaces. Electrochim. Acta 47, 3621 (2002).Google Scholar
Delley, B.: An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 92, 508 (1990).Google Scholar
Delley, B.: Fast calculation of electrostatics in crystals and large molecules. J. Phys. Chem. 100, 6107 (1996).Google Scholar
Delley, B.: From molecules to solids with the DMol3 approach. J. Chem. Phys. 113, 7756 (2000).Google Scholar
Perdew, J.P., Burke, K., and Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).Google Scholar
Ishikawa, Y., Mateo, J.J., Tryk, D.A., and Cabrera, C.R.: Direct molecular dynamics and density functional theoretical study of the electrochemical hydrogen oxidation reaction and underpotential deposition of H on Pt(111). J. Electroanal. Chem. 607, 37 (2007).Google Scholar
Gdowski, G.E., Fair, J.A., and Madix, R.J.: Reactive scattering of small molecules from platinum crystal surfaces: D2CO, CH3OH, HCOOH, and the nonanomalous kinetics of hydrogen atom recombination. Surf. Sci. 127, 541 (1983).Google Scholar
Alam, M.K. and Takaba, H.: Density functional theory study of OH and CO adsorption on the Pt2Ru3 surface. ECS Trans. 64(3), 689 (2014).Google Scholar
Volkening, S., Bedurftig, K., Jacobi, K., Wintterlin, J., and Ertl, G.: Dual-path mechanism for catalytic oxidation of hydrogen on platinum surfaces. Phys. Rev. Lett. 83, 2672 (1999).Google Scholar
Fisher, G.B. and Sexton, B.A.: Identification of an adsorbed hydroxyl species on the Pt(111) Surface. Phys. Rev. Lett. 44, 683 (1980).Google Scholar
Alam, M.K. and Takaba, H.: Stability of Pt–Ru alloy for anode catalyst in PEFC fuel cell: A density functional theory study. ECS Trans. 61(13), 1 (2014).Google Scholar
Ruban, A.V., Skriver, H.L., and Nørskov, J.K.: Surface segregation energies in transition-metal alloys. Phys. Rev. B 59, 15990 (1999).Google Scholar