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Wei An

Wei An

Research Associate

Chemistry Division
Building 555
Brookhaven National Laboratory
P.O. Box 5000
Upton, NY 11973-5000

Phone: (631) 344-4343
FAX:    (631) 344-5815

Catalysis: Reactivity and Structure


Ph.D. - University of Nebraska-Lincoln (2008)

Research Experience

Postdoctoral Research Associate, University of Oklahoma (Aug. 2010-Feb. 2012)
Postdoctoral Research Associate, University of Alabama (May 2008-Aug. 2010)

Research Interests

Computational chemistry studies of research topics in catalysis and materials science:

  • Catalysis on metal, metal alloy, and metal oxide surface;
  • Chemical, physical and electronic properties of metal, metal alloy, metal oxide, etc;
  • One-dimensional nanomaterials (nanotubes, nanorods, nanobelts, etc);
  • Novel materials design for energy storage;
  • Structure-properties relationship of metal nanoparticle and semiconducting nanoparticle


[24] Sitthisa, Surapas; An, Wei; Resasco, Daniel E. “Selective conversion of furfural to methylfuran over silica-supported Ni-Fe bimetallic catalysts”, Journal of Catalysis (2011), 284, 90–101.

[23] Palchoudhury, Soubantika; An, Wei; Xu, Yaolin; Qin, Ying; Turner, C. Heath, Zhang, Eric; Bao, Yuping. “Synthesis and Growth Mechanism of Iron Oxide Nanowhiskers”, Nano Letters (2011), 11, 1141–1146.

[22] An, Wei; Gatewood, Daniel; Dunlap, Brett; Turner, C. Heath. “Catalytic activity of bimetallic nickel alloys for solid-oxide fuel cell anode reactions from density-functional theory”, Journal of Power Sources (2011), 196, 4724-4728.

[21] Fu, B.; An, W.; Turner, C. H.; Thompson, G.B. “In situ Thin Film Growth Stresses during Chemical Ordering”, Physical Review Letters (2010), 105, 096101.

[20] An, Wei; Wintzinger, Lauren; Turner, C. Heath; Bao, Y. “A Combined Computational/Experimental Study of Fluorescent Gold Nanocluster Complexes”, Nano LIFE (2010), 1, 133-143.

[19] An, Wei; Turner, C. Heath. “Linking Carbon and Boron-Nitride Nanotubes: Heterojunction Energetics and Band Gap Tuning”, Journal of Physical Chemistry Letters (2010), 1, 2269–2273.

[18] An, Wei; Turner, C. Heath. “Structural, Electronic, and Magnetic Features of Platinum Alloy Strings Templated on a Boron-Doped Carbon Nanotube”, Physical Review B (2010), 81205433/1-205433/8.

[17] Palchoudhury, S.; Xu, Y.; An, W.; Turner, C. H.; Bao, Y. “Platinum attachments on iron oxide nanoparticle surfaces”, Journal of Applied Physics (2010), 107, 09B311.

[16] Bao, Yuping; An, Wei; Turner, C. Heath; Krishnan, Kannan M. “The Critical Role of Surfactants in the Growth of Cobalt Nanoparticles”, Langmuir (2010), 26, 478-483.

[15] An, Wei; Zeng, X. C.; Turner, C. Heath. “First-Principles Study of Methane Dehydrogenation on a Bimetallic Cu/Ni(111) Surface”, Journal of Chemical Physics (2009), 131, 174702.

[14] An, Wei; Turner, C. Heath. “Electronic Structure Calculations of Gas Adsorption on Boron-Doped Carbon Nanotubes Sensitized with Tungsten”, Chemical Physics Letters (2009), 482, 274-280.

[13] An, Wei; Turner, C. Heath. “Transition-Metal Strings Templated on Boron-Doped Carbon Nanotubes: A DFT Investigation”, Journal of Physical Chemistry C (2009), 113, 15346-15354.

[12] Bao, Ningzhong; Shen, Liming; An, Wei; Padhan, Prahallad; Heath Turner, C.; Gupta, Arunava. “Formation Mechanism and Shape Control of Monodisperse Magnetic CoFe2O4 Nanocrystals”, Chemistry of Materials (2009), 21, 3458-3468.

[11] An, Wei; Turner, C. Heath. “Chemisorption of Transition-Metal Atoms on Boron- and Nitrogen-Doped Carbon Nanotubes: Energetics and Geometric and Electronic Structures”, Journal of Physical Chemistry C (2009), 113, 7069-7078.

[10] Pei, Yong; An, Wei; Ito, Keigo; Schleyer, Paul von Rague; Zeng, Xiao Cheng. “Planar Pentacoordinate Carbon in CAl5+: A Global Minimum”, Journal of the American Chemical Society (2008), 130, 10394-10400.

[9] An, Wei; Wu, Xiaojun; Zeng, X. C. “Adsorption of O2, H2, CO, NH3 and NO2 on ZnO Nanotube: A Density-functional Theory Study”, Journal of Physical Chemistry C (2008), 112, 5747-5755.

[8] An, Wei; Shao, Nan; Bulusu, Satya; Zeng, Xiao Cheng. “Ab initio calculation of carbon clusters II: Relative stabilities of fullerene and nonfullerene C24”, Journal of Chemical Physics (2008), 128, 084301/1-084301/9.

[7] An, Wei; Pei, Yong; Zeng, X. C. “CO oxidation catalyzed by single-walled helical gold nanotube”, Nano Letters (2008), 8, 195-202.

[6] An, Wei; Wu, Xiaojun; J. L. Yang, Zeng, X. C. “Adsorption and Surface Reactivity on Single-Walled Boron Nitride Nanotubes Containing Stone-Wales Defects”, Journal of Physical Chemistry C (2007), 111, 14105-14112.

[5] Wu, Xiaojun; An, Wei; Zeng, Xiao Cheng. “Chemical Functionalization of Boron-Nitride Nanotubes with NH(3) and Amino Functional Groups”, Journal of the American Chemical Society (2006), 128, 12001-12006.

[4] An, Wei; Wu, Xiaojun; Zeng, X. C. “Effect of apical defects and doped atoms on field emission of boron nitride nanocones”, Journal of Physical Chemistry B (2006), 110, 16346-16352.

[3] Shao, Nan; Gao, Yi; Yoo, Soohaeng; An, Wei; Zeng, Xiao Cheng. “Search for lowest-energy fullerenes: C98 to C110”, Journal of Physical Chemistry A (2006), 110, 7672-7676.

[2] An, Wei; Bulusu, Satya; Gao, Yi; Zeng, X. C. “Relative stability of planar versus double-ring tubular isomers of neutral and anionic boron cluster B20 and B20-”, Journal of Chemical Physics (2006), 124, 154310/1-154310/6.

[1] An, Wei; Gao, Yi; Bulusu, Satya; Zeng, X. C. “Ab initio calculation of bowl, cage, and ring isomers of C20 and C20-”, Journal of Chemical Physics (2005), 122, 204109/1-204109/8.