Abstract
Gas-phase adsorption of formaldehyde and gas- and liquid-phase adsorption of the methanediol anion on the (111) face of copper, silver, and gold was modeled in terms of the density functional theory and the cluster model of the metal single-crystal surface. In the gas phase, formaldehyde was found to be physically adsorbed on the metals, while the methanediol anion was found to be chemisorbed. It exists on the surface in two different stable states. In aqueous solution, the H3CO -2 anion can spontaneously dissociate into the formate ion and two hydrogen atoms.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
K. Kiler, Adv. Catal. 31, 243 (1982).
J. F. Walker, Formaldehyde (Reinhold, New York, 1944; Goskhimizdat, Moscow, 1957).
S. K. Ogorodnikov, Formaldehyde (Khimiya, Moscow, 1984) [in Russian].
R. Parsons and T. van der Noot, J. Electroanal. Chem. 257, 9 (1988).
L. A. Mikhnenko, N. B. Morozova, V. A. Zinov’eva, and A. V. Vvedenskii, Kondens. Sredy Mezhfaz. Granitsy 7, 55 (2005).
M. V. ten Kortenaar, Z. I. Kolar, J. J. M. de Goeij, and G. Frens, Langmuir 18, 10279 (2002).
S. Titmuss, A. Wander, and D. A. King, Chem. Rev. 96, 1291 (1996).
S. N. Lanin, Yu. G. Polynskaya, D. A. Pichugina, V. Nguen, A. V. Beletskaya, N. E. Kuz’menko, and A. F. Shestakov, Russ. J. Phys. Chem. A 87, 1520 (2013).
Y. A. Elfimova, D. A. Pichugina, I. A. Anan’eva, A. G. Mazhuga, and O. A. Shpigun, Russ. J. Phys. Chem. A 86, 1623 (2012).
D. A. Pichugina, S. N. Lanin, A. V. Beletskaya, A. A. Bannykh, A. A. Peristyi, M. V. Polyakova, and N. E. Kuz’menko, Russ. J. Phys. Chem. A 86, 1892 (2012).
N. A. Rogozhnikov, Russ. J. Electrochem. 49, 1031 (2013).
An. M. Kuznetsov, A. N. Maslii, and M. S. Shapnik, Russ. J. Electrochem. 36, 1303 (2000).
S. S. Starodubov, I. V. Nechaev, and A. V. Vvedenskii, Sorbtsion. Khromatogr. Protsessy 14, 296 (2014).
J. Emsley, The Elements (Clarendon, Oxford, 1991).
A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
M. J. Frisch et al., Gaussian 03, Rev. C.02 (Gaussian Inc., Pittsburgh, 2003).
V. A. Rassolov, J. A. Pople, M. A. Ratner, and T. L. Windus, J. Chem. Phys. 109, 1223 (1998).
W. R. Wadt and P. J. Hay, J. Chem. Phys. 82, 284 (1985).
M. D. Morse, Chem. Rev. 86, 1049 (1986).
Molecular Constants of Inorganic Compounds, Ed. by K. S. Krasnov (Khimiya, Leningrad, 1979) [in Russian].
A. I. Volkov and I. M. Zharskii, Large Chemical Reference Book (Sovrem. Shkola, Minsk, 2005) [in Russian].
J. R. B. Gomes, J. A. N. F. Gomes, and F. Illas, J. Mol. Catal. A: Chem. 170, 187 (2001).
W.-K. Chen et al., J. Mol. Struct. (THEOCHEM) 770, 87 (2006).
H. B. Schlegel, J. Comput. Chem. 3, 214 (1982).
An. M. Kuznetsov, A. N. Maslii, and L. I. Krishtalik, Russ. J. Electrochem. 44, 34 (2008).
R. S. Mulliken, J. Chem. Phys. 36, 3428 (1962).
Z. Jusys, J. Electroanal. Chem. 375, 257 (1994).
M. V. ter Kortenaar, C. Tessont, Z. I. Kolar, and H. van der Weijde, J. Electrochem. Soc. 146, 2146 (1999).
M. V. ter Kortenaar, Z. I. Kolar, J. J. M. de Goeij, and G. Frens, J. Electrochem. Soc. 148, E327 (2001).
J. D. Bene and J. A. Pople, J. Chem. Phys. 52, 4858 (1970).
M. F. Vernon et al., J. Chem. Phys. 77, 47 (1982).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © S.S. Starodubov, I.V. Nechaev, A.V. Vvedenskii, 2016, published in Zhurnal Fizicheskoi Khimii, 2016, Vol. 90, No. 1, pp. 89–96.
Rights and permissions
About this article
Cite this article
Starodubov, S.S., Nechaev, I.V. & Vvedenskii, A.V. DFT modeling of adsorption of formaldehyde and methanediol anion on the (111) face of IB metals. Russ. J. Phys. Chem. 90, 122–129 (2016). https://doi.org/10.1134/S0036024416010295
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0036024416010295