本文對直接甲醇燃料電池的Pt以及PtRu觸媒的吸附能與幾何結構以GGA（Generalized Gradient Approximation）法的PBE（Perdew Burke Ernzerhof）程式進行計算，得到純Pt表面的頂位吸附能依序為：Pt(100)＞Pt(110)＞Pt(111)；此外建立兩種PtRu比例均等的表面進行相同模擬，證實PtRu抗毒化的原因除了雙功能活性機制之外，Ru進入Pt的晶格後使得CO在合金表面的吸附狀態發生改變，減弱了吸附鍵的強度，使得CO易於被氧化。

參考文獻
[1] 黃秋萍、薛康琳、吳富其、高志勇, 2003, “直接甲醇燃
料電池的核心膜電極組”, 工業技術研究院材料所。

[2] Leger, J. M., and Lamy, C., 1990, “The direct
oxidation of methanol at platinum based catalytic
electrodes：what is new since ten years ago？”,
Berichte der Bunsengesellschaft fur Physikalische
Chemie, Vol. 94, No. 9, pp. 1021-1025.

[3] 盧敏彥、黃俊傑、張美元、廖怡萱, 2003, “微型燃料電
池用觸媒及載體”, 工業技術研究院化工所。

[4] Ohwaki, T., and Yamashita, K., 2001, “A DFT study
of electric field effects on proton transfer reactions
at H+(H2O)2/Pt(111) and Ag(111)”, Journal of
Electroanalytical Chemistry, Vol. 504, No. 1,
pp. 71-77.

[5] Alcalá, R., Mavrikakis, M., and Dumesic, J. A., 2003,
“DFT studies for cleavage of C–C and C–O bonds in
surface species derived from ethanol on Pt(111)”,
Journal of Catalysis, Vol. 218, No. 1, pp. 178-190.

[6] Kandoi, S., Gokhale, A. A., Grabow, L. C., Dumesic,
J. A., and Mavrikakis, M., 2004, “Why Au and Cu are
more selective than Pt for preferential oxidation of
CO at low temperature”, Catalysis Letters, Vol. 93,
No.1–2, pp. 93-100.

[7] Gokhale, A. A., Kandoi, S., Greeley, J. P.,
Mavrikakis, M., and Dumesic J. A., 2004,
“Molecular-level descriptions of surface chemistry
in kinetic models using density functional theory”,
Chemical Engineering Science, Vol. 59, No. 22-23,
pp. 4679-4691.

[8] Tsuda, M., Dino, W. A., and Kasai, H., 2005,
“Behavior of hydrogen atom at Nafion–Pt interface”,
Solid State Communications, Vol. 134, No. 9,
pp. 601-605.

[9] March, N. H., and Lundqvist, S., 1983, Theory of the
Inhomo- geneous Electron Gas, Plenum Press, pp. 3-8,
Chap 1.

[10] 江進福, 2005, “Density Functional Theory－Background
introduc- tion”, 交通大學物理所授課講義。

[11] 江進福, 2001, “波函數與密度泛函”, 物理雙月刊23卷第
5期, pp.549-553.

[12] Thijssen, J. M., 1999, Computational Physics,
Cambridge, p. 46, Chap. 4.

[13] 齊三慧, 2001, 電子密度泛函理論研究雜環奎喏林及其前驅
物之基態結構、能量與激發態垂直位置, 清華大學化學系碩
士論文, p. 17, Chap. 2.

[14] Slater, J. C., 1951, “A Simplification of the
Hartree-Fock Methed”, Physical Review, Vol. 81,
No. 3, pp. 385-390.

[15] 李明憲, 2005, CASTEP / Materials Studio計算化學進階訓
練課程, http://boson2.phys.tku.edu.tw/web_NCHC_v3/

[16] Tuckerman, M., Laasonen, K., and Sprik, M., 1995,
“Ab initio molecular dynamics simulation of the
salvation and transport of hydronium and hydroxyl
ions in water”, Journal of Chemical Physics, Vol.
103, No. 1, pp. 150-161.

[17] Manby, F., 2005, “Advanced Electronic Structure
Theory”
http://www.chm.bris.ac.uk/pt/manby/teaching.html

[18] Car, R., and Parrinello, M., 1985, “Unified Approach
for Molecular Dynamics and Density-Functional
Theory”, Physical Review Letters, Vol. 55, No. 22-25,
pp. 2471-2474.

[19] Vanderbilt, D., 1990, “Soft self-consistent
pseudopotentials in a generalized eigenvalue
formalism”, Physical Review B, Vol. 41, No. 11-15,
pp. 7892-7895.

[20] Kittel, C., 1996, Introduction to Solid State Physics
7th ed., John Wiley & Sons, pp. 179-185, Chap. 7.

[21] Monkhorst, M. J., and Pack, J. D., 1976, “Special
point for Brillouin-zone integrations”, Physical
Review B, Vol. 13, No. 12-15, pp. 5188-5192.

[22] Pack, J. D., and Monkhorst, M. J., 1977, “Special
point for Brillouin-zone integrations—a reply”,
Physical Review B, Vol. 16, No. 4-15, pp. 1748-1749.

[23] Kittel, C., 1996, Introduction to Solid State Physics
7th ed., John Wiley & Sons, pp. 35-38, Chap. 2.

[24] McCash, E. M., 2001, Surface Chemistry, Oxford
University Press, pp. 53-59, Chap. 3.

[25] McCash, E. M., 2001, Surface Chemistry, Oxford
University Press, pp. 16-18, Chap. 2.

[26] 周文祺, 2003, 碳氟化物在Ag(111)表面與其在Si(100)表面
吸附反應, 淡江大學化學系碩士論文, pp. 21-37, Chap. 2.

[27] Yeo, Y. Y., Vattuone, L., and King, D. A., 1996,
“Energetics and kinetics of CO and NO adsorption on
Pt{100}:Restructuring and lateral interactions ”,
Journal of Chemical Physics, Vol. 104, pp. 3810-3821.

[28] Ogletree, D. F., van Hove, M. A., and Somorijai, G.
A., 1986, “LEED intensity analysis of the structures
of clean Pt(111) and of CO adsorbed on Pt(111) in the
c(4×2) arrangement”, Surface Science, Vol. 173,
pp. 351-365.

[29] Yeo, Y. Y., Vattuone, L., and King, D. A., 1997,
“Calorimetric heats for CO and oxygen adsorption and
for the catalytic CO oxidation reaction on Pt{111} ”,
Journal of Chemical Physics, Vol. 106, pp. 392-410.