Electrochemical Catalysis: A DFT Study

Authors

Li LI, School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China;
Zi-dong WEI, School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China;Follow

Corresponding Author

Zi-dong WEI(zdwei@cqu.edu.cn)

Abstract

In this review, we focus on achievements in electro-catalysis based on the density function theory study. The relationships among the electrode potential, electronic structure of catalysts and electro-catalytic activity are summarized in three parts: the adsorption and desorption of species, electron transfer, and stability of catalysts. The electrode potential and the electronic structure (d-band center or Fermi (HOMO) energy) of catalysts significantly influence the formation, adsorption and desorption of surface species on electrode. The electro-catalytic activity can be improved by modulating the electrode potential and electronic structure of catalysts.

Graphical Abstract

Keywords

electrochemical catalysis, density functional theory, d band center, electron transfer, stability, Fermi

DOI Link

https://doi.org/10.13208/j.electrochem.130893

Publication Date

2014-08-28

Online Available Date

2014-01-25

Revised Date

2014-01-17

Received Date

2013-12-13

Recommended Citation

Li LI, Zi-dong WEI. Electrochemical Catalysis: A DFT Study[J]. Journal of Electrochemistry, 2014 , 20(4): 307-315.
DOI: 10.13208/j.electrochem.130893
Available at: https://jelectrochem.xmu.edu.cn/journal/vol20/iss4/3

References

[1] 査全性, 电极过程动力学导论[M]. 第3版, 科学出版社: 北京, 2011.
[2] Kohn W, Nobel lecture: Electronic structure of matter-wave functions and density functionals[J]. Reviews of Modern Physics, 1999, 71(5), 1253-1266.
[3] Krcha M D, Janik M J. Examination of oxygen vacancy formation in Mn-doped CeO2(111) using DFT+U and the hybrid functional HSE06[J]. Langmuir, 2013, 29(32): 10120-10131.
[4] Nayak S, Biedermann P U, Stratmann, et al. A mechanistic study of the electrochemical oxygen reduction on the model semiconductor n-Ge(100) by ATR-IR and DFT[J]. Physical Chemistry Chemical Physics, 2013, 15(16): 5771-5781.
[5] Huang S P, Shiota Y, Yoshizawa K, DFT study of the mechanism for methane hydroxylation by soluble methane monooxygenase (sMMO): Effects of oxidation state, spin state, and coordination number[J]. Dalton Transactions, 2013, 42(4): 1011-1023.
[6] Wang H. DEMS study on methanol oxidation at poly- and monocrystalline platinum electrodes: The effect of anion, temperature, surface structure, Ru adatom, and potential[J]. Journal of Physical Chemistry C, 2007, 111, 7038-7048.
[7] Kucernak A R, Offer G J. The role of adsorbed hydroxyl species in the electrocatalytic carbon monoxide oxidation reaction on platinum[J]. Physical Chemistry Chemical Physics, 2008, 10 (25): 3699-711.
[8] Li L L(李兰兰), Wei Z D(魏子栋), Qi X Q(齐学强), et al. Chemical oscillation in electrochemical oxidation of methanol on Pt surface[J]. Scientia Sinica Chimica B Chemistry(中国科学化学), 2008, 51: 322-332.
[9] Keiji K, Takako S, Hiroyuki U. Adosrption/oxidation of CO on highly dispersed Pt catalyst studied by combined electrochemical and ATR-FTIRAS methods: Oxidation of CO adsorpbed on carbon-surpported Pt catalyst and unsupported Pt black[J], Langmuir, 2008, 24: 3590-3601.
[10] Markovic N M, Ross Jr P N. Surface science study of model fuel cell electrocatalysts[J]. Surface Science Reports, 2002, 45(4/6):117-229.
[11] Schmidt T J, Ross P N, Markovic N M. Temperature-dependent surface electrochemistry on Pt single crystals in alkaline electrolyte: Part 1: CO oxidation[J]. Journal of Physical Chemistry B, 2001, 105 (48): 12082-12086.
[12] Markovic N M, Grgur B N, Lucas C A, et al. Surface electrochemistry of CO on Pt(110)-(1×2) and Pt(110)-(1×1) surface[J]. Surface Science, 1997, 384(1-3): L805-L814.
[13] Markovic N M, Lucas C A, Grgur B N, et al. Surface electrochemistry of CO and H2/CO mixtures at Pt(100) interface: electrode kinetics and interfacial structures[J]. Journal of Physical Chemistry B, 1999, 103 (44): 9616-9623.
[14] Grgur, B N, Markovic N M, Lucas C A, et al. Electrochemical oxidation of carbon monoxide: from platinum single crystals to low temperature fuel cells catalysts. Part I: Carbon monoxide oxidation onto low index platinum single crystals[J]. Journal of Serbian Chemical Society, 2001, 66(11/12): 785-797.
[15] Calle-Vallejo F, Koper M T, Bandarenka A S. Tailoring the catalytic activity of electrodes with monolayer amounts of foreign metals[J]. Chemical Society Reviews, 2013, 42 (12), 5210-30.
[16] Baraldi A, Lizzit S, Comelli G, et al. Spectroscopic link between adsorption site occupation and local surface chemical reactivity[J]. Physical Review Letters, 2004, 93(4), 046101.
[17] Guo L, Chen S G, Li L, et al. A CO-tolerant PtRu catalyst supported on thiol-functionalized carbon nanotubes for the methanol oxidation reaction[J]. Journal of Power Sources, 2014, 247, 360-364.
[18] Xie X H, Chen S G, Ding W, et al. An extraordinarily stable catalyst: Pt NPs supported on two-dimensional Ti3C2X2 (X = OH, F) nanosheets for oxygen reduction reaction[J]. Chemical Communication, 2013, 49(86), 10112.
[19] Xia M R(夏美荣), Li L(李莉), Qi X Q(齐学强). DFT study on the mechanism of PtMo resistance to SO2 poisoning[J]. Scientia Sinica Chimica B Chemistry(中国科学化学), 2011, 41(12): 1826.
[20] 博克里斯J O' M,卡恩S U M , 量子电化学[M]. 哈尔滨工业大学出版社: 哈尔滨, 1988.
[21] Li L(李莉),Wei Z D(魏子栋), Zhang Y(章毅), et al. DFT study of difference caused by catalyst supports in Pt and Pd catalysis of oxygen reduction reaction[J]. Scientia Sinica Chimica B Chemistry(中国科学化学), 2009, 52 (5), 571-578.
[22] Chen S G, Wei Z D, Qi X Q, et al. Nanostructured polyaniline-decorated Pt/C@PANI core-shell catalyst with enhanced durability and activity[J]. Journal of the American Chemical Society, 2012, 134 (32): 13252-13255.
[23] Li L(李莉), Xue Y(薛云), Xia M R(夏美荣), et al. Density functional theory study of electronic structure and catalytic activity for Pt/C catalyst covered by polyaniline[J]. Scientia Sinica Chimica B Chemistry(中国科学化学), 2013, 43 (11), 1566-1577.
[24] Xia M R, Liu Y, Wei Z D, et al. Pd-induced Pt(iv) reduction to form Pd@Pt/CNT core@shell catalyst for a more complete oxygen reduction[J]. Journal of Materials Chemistry A, 2013, 1(46): 14443.
[25] Li L, Chen S G, Wei Z D, et al. Experimental and DFT study of thiol-stabilized Pt/CNTs catalysts[J]. Physical Chemistry Chemical Physics, 2012, 14 (48): 16581-16587.
[26] Chen S G, Wei Z D, Guo L, et al. Enhanced dispersion and durability of Pt nanoparticles on a thiolated CNT support[J]. Chemical Communications, 2011, 47(39): 10984-10986.
[27] Xia M R, Ding W, Xiong K, et al. Anchoring effect of exfoliated-montmorillonite-supported Pd catalyst for the oxygen reduction reaction[J]. The Journal of Physical Chemistry C, 2013, 117(20): 10581-10588.