CH3O decomposition on PdZn(111), Pd(111), and Cu(111). A theoretical study

Langmuir : the ACS Journal of Surfaces and Colloids
Zhao-Xu ChenNotker Rösch

Abstract

Methanol steam re-forming, catalyzed by Pd/ZnO, is a potential hydrogen source for fuel cells, in particular in pollution-free vehicles. To contribute to the understanding of pertinent reaction mechanisms, density functional slab model studies on two competing decomposition pathways of adsorbed methoxide (CH(3)O) have been carried out, namely, dehydrogenation to formaldehyde and C-O bond breaking to methyl. For the (111) surfaces of Pd, Cu, and 1:1 Pd-Zn alloy, adsorption complexes of various reactants, intermediates, transition states, and products relevant for the decomposition processes were computationally characterized. On the surface of Pd-Zn alloy, H and all studied C-bound species were found to prefer sites with a majority of Pd atoms, whereas O-bound congeners tend to be located on sites with a majority of Zn atoms. Compared to Pd(111), the adsorption energy of O-bound species was calculated to be larger on PdZn(111), whereas C-bound moieties were less strongly adsorbed. C-H scission of CH(3)O on various substrates under study was demonstrated to proceed easier than C-O bond breaking. The energy barrier for the dehydrogenation of CH(3)O on PdZn(111) (113 kJ mol(-)(1)) and Cu(111) (112 kJ mol(-)(1)) is about 4 times as ...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1986·Physical Review. B, Condensed Matter·E FaulquesG Leising
Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jul 15, 1989·Physical Review. B, Condensed Matter·T E Felter Van Hove MA
Aug 15, 1989·Physical Review. B, Condensed Matter·M Methfessel, A T Paxton
Jun 15, 1992·Physical Review. B, Condensed Matter·J P Perdew, Y Wang
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Jul 20, 2001·Physical Review Letters·Y GauthierP Varga
Apr 25, 2002·Annual Review of Physical Chemistry·Jeff GreeleyManos Mavrikakis
Jun 13, 2002·Journal of the American Chemical Society·Jeff Greeley, Manos Mavrikakis

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Citations

May 20, 2006·Physical Chemistry Chemical Physics : PCCP·Ilya V YudanovNotker Rösch
Jul 7, 2007·Physical Chemistry Chemical Physics : PCCP·Konstantin M NeymanNotker Rösch
Nov 20, 2009·Physical Chemistry Chemical Physics : PCCP·Christopher J Cramer, Donald G Truhlar
Jul 26, 2012·Physical Chemistry Chemical Physics : PCCP·Timothy J LawtonE Charles H Sykes
Oct 17, 2012·Physical Chemistry Chemical Physics : PCCP·Jingyun YeQingfeng Ge
Apr 20, 2013·Physical Chemistry Chemical Physics : PCCP·Ryan S JohnsonHua Guo
May 17, 2011·The Journal of Chemical Physics·Yucheng HuangZhao-Xu Chen
May 17, 2013·The Journal of Chemical Physics·Yucheng HuangZhao-Xu Chen
Jun 7, 2012·The Journal of Chemical Physics·Matthew M Montemore, J Will Medlin
Aug 17, 2011·The Journal of Chemical Physics·Grzegorz Gajewski, Chun-Wei Pao
Dec 15, 2010·The Journal of Chemical Physics·Yucheng HuangZhao-Xu Chen
May 25, 2005·The Journal of Chemical Physics·Konstantin M NeymanNotker Rösch
Mar 19, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Tobias NowitzkiMarcus Bäumer
Jun 30, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Kok Hwa LimNotker Rösch
Feb 3, 2007·Physical Chemistry Chemical Physics : PCCP·Yilin Cao, Zhao-Xu Chen
Nov 18, 2010·Physical Chemistry Chemical Physics : PCCP·Xiang HeZhao-Xu Chen
Nov 26, 2010·Physical Chemistry Chemical Physics : PCCP·David CollPhilippe Sautet
Apr 28, 2016·ACS Applied Materials & Interfaces·Xiaoqing LuChi-Man Lawrence Wu
Aug 17, 2016·Chemical Reviews·Di LiJinlong Gong
May 30, 2019·Scientific Data·Osman MamunThomas Bligaard
Jun 26, 2008·Journal of the American Chemical Society·Ilya V YudanovNotker Rösch
Dec 17, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·Ming LiHonghong Shan
Apr 28, 2010·Langmuir : the ACS Journal of Surfaces and Colloids·Yucheng Huang, Zhao-Xu Chen
Oct 30, 2020·ACS Applied Materials & Interfaces·Brennan M CoffeyJohn G Ekerdt
Feb 26, 2019·The Journal of Physical Chemistry. a·Jacob R BoesThomas Bligaard
Jul 21, 2006·The Journal of Physical Chemistry. B·Zhao-Xu ChenNotker Rösch
Jul 28, 2006·The Journal of Physical Chemistry. B·Kok Hwa LimNotker Rösch

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