Methanol electro-oxidation on platinum modified tungsten carbides in direct methanol fuel cells: a DFT study

Physical Chemistry Chemical Physics : PCCP
Tian ShengWen-Feng Lin

Abstract

In exploration of low-cost electrocatalysts for direct methanol fuel cells (DMFCs), Pt modified tungsten carbide (WC) materials are found to be great potential candidates for decreasing Pt usage whilst exhibiting satisfactory reactivity. In this work, the mechanisms, onset potentials and activity for electrooxidation of methanol were studied on a series of Pt-modified WC catalysts where the bare W-terminated WC(0001) substrate was employed. In the surface energy calculations of a series of Pt-modified WC models, we found that the feasible structures are mono- and bi-layer Pt-modified WCs. The tri-layer Pt-modified WC model is not thermodynamically stable where the top layer Pt atoms tend to accumulate and form particles or clusters rather than being dispersed as a layer. We further calculated the mechanisms of methanol oxidation on the feasible models via methanol dehydrogenation to CO involving C-H and O-H bonds dissociating subsequently, and further CO oxidation with the C-O bond association. The onset potentials for the oxidation reactions over the Pt-modified WC catalysts were determined thermodynamically by water dissociation to surface OH* species. The activities of these Pt-modified WC catalysts were estimated from the c...Continue Reading

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Nov 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jun 13, 2002·Journal of the American Chemical Society·Jeff Greeley, Manos Mavrikakis
Mar 25, 2004·Journal of the American Chemical Society·Jeff Greeley, Manos Mavrikakis
Jan 27, 2005·Chemical Reviews·Martin Winter, Ralph J Brodd
Feb 22, 2005·Chemical Reviews·Henry H Hwu, Jingguang G Chen
Sep 2, 2005·Chemical Communications : Chem Comm·Hui Meng, Pei Kang Shen
Jun 10, 2006·Physical Chemistry Chemical Physics : PCCP·Zhi-Gang ShaoHuamin Zhang
Jul 21, 2006·The Journal of Physical Chemistry. B·D CaoM Neurock
Oct 27, 2006·The Journal of Physical Chemistry. B·Jan RossmeislMatthew Neurock
Aug 10, 1973·Science·R B Levy, M Boudart
Feb 20, 2008·The Journal of Chemical Physics·Dingwang YuanRuqian Wu
Sep 17, 2009·Journal of the American Chemical Society·Peter Ferrin, Manos Mavrikakis
Sep 21, 2010·The Journal of Chemical Physics·Alan Lee StottlemyerJingguang G Chen
Dec 8, 2010·Journal of the American Chemical Society·Ya-Hui Fang, Zhi-Pan Liu
Oct 17, 2012·Physical Chemistry Chemical Physics : PCCP·Jingyun YeQingfeng Ge
Oct 29, 2013·Physical Chemistry Chemical Physics : PCCP·Ashley MorganP Hu
Nov 6, 2013·Chemical Communications : Chem Comm·Zhao-Yang ChenWen-Feng Lin
Feb 19, 2014·The Journal of Physical Chemistry. a·C Z HadadAlbeiro Restrepo
Apr 12, 2014·Physical Chemistry Chemical Physics : PCCP·Jia-Mei JinWen-Feng Lin
May 30, 2014·Physical Chemistry Chemical Physics : PCCP·Tian ShengP Hu

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Citations

Jul 29, 2016·ACS Applied Materials & Interfaces·Inayat Ali KhanMuhammad Arif Nadeem
Oct 27, 2016·Physical Chemistry Chemical Physics : PCCP·Nongnuch ArtrithAlexie M Kolpak
Feb 24, 2017·Chemical Society Reviews·Weiming WanJingguang G Chen
Mar 7, 2017·Physical Chemistry Chemical Physics : PCCP·Tian ShengShi-Gang Sun
Sep 21, 2019·Physical Chemistry Chemical Physics : PCCP·Changshuai Shang, Erkang Wang
Jan 7, 2020·ACS Applied Materials & Interfaces·Umair ShamraizMuhammad Arif Nadeem
Sep 29, 2021·Chemical Society Reviews·Dong TianJingguang G Chen

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