Green Chemistry
Paper
may have general relevance and applicability for the hydrogen- 17 R. D. Haley, M. S. Tikhov and R. M. Lambert, Catal. Lett.,
ation of organic oxygenates on Ru and other metals, for both 2001, 76, 125–130.
two- and three-phase thermal catalytic hydrogenation 18 R. Alcalá, J. W. Shabaker, G. W. Huber, M. A. Sanchez-
reactions.
Castillo and J. A. Dumesic, J. Phys. Chem. B, 2005, 109,
2074–2085.
19 W. Rachmady and M. A. Vannice, J. Catal., 2000, 192, 322–
334.
20 G. Hoogers, D. C. Papageorgopoulos, Q. Ge and D. A. King,
Surf. Sci., 1995, 340, 23–35.
Acknowledgements
Experimental work was performed at University of Massachu-
setts and supported with a grant from the ACS Petroleum 21 M. Bowker, C. Morgan and J. Couves, Surf. Sci., 2004, 555,
Research Fund. Theoretical work was performed at the Center 145–156.
for Nanophase Materials Sciences, which is sponsored at Oak 22 R. Pestman, R. M. Koster, J. A. Z. Pieterse and V. Ponec,
Ridge National Laboratory (ORNL) by the Scientific User Facili- J. Catal., 1997, 168, 255–264.
ties Division, Office of Basic Energy Sciences, U.S. Department 23 G. Onyestyák, Catal. Commun., 2013, 38, 50–53.
of Energy (US-DOE), and used computing resources of ORNL 24 Y. S. Shih and C. K. Lee, J. Chin. Chem. Soc., 1985, 32,
and the National Energy Research Scientific Computing
Center, which is supported by Office of Science, US-DOE, 25 H. Wan, R. V. Chaudhari and B. Subramaniam, Energy
under Contract DE-AC02-05CH11231. G. W. Huber was sup- Fuels, 2012, 27, 487–493.
ported as part of the Institute for Atom-efficient Chemical 26 CRC Handbook of Chemistry and Physics, CRC Press, Boca
Transformations (IACT), an Energy Frontier Research Center Raton, FL, 2009.
funded by the US-DOE, Office of Science, Office of Basic 27 T. Loucka, J. Appl. Electrochem., 1989, 20, 522–523.
29–34.
Energy Sciences.
28 W. C. Ketchie, E. P. Maris and R. J. Davis, Chem. Mater.,
2007, 19, 3406–3411.
29 S. I. Sandler, Chemical and Engineering Thermodynamics,
Wiley, 1999.
30 T. Sun, D. Ly and A. S. Teja, Ind. Eng. Chem. Res., 1995, 34,
1327–1331.
31 J. J. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett.,
1996, 77, 3865.
32 G. Kresse and J. Furthmüller, Phys. Rev. B: Condens. Matter,
1996, 54, 11169.
33 G. Kresse and D. Joubert, Phys. Rev. B: Condens. Matter,
1999, 59, 1758.
34 N. W. Ashcroft and N. D. Mermin, Solid State Physics, Saun-
ders College, Orlando, FL, 1976.
35 P. Ferrin, D. Simonetti, S. Kandoi, E. Kunkes,
J. A. Dumesic, J. K. Nørskov and M. Mavrikakis, J. Am.
Chem. Soc., 2009, 131, 5809–5815.
36 S. B. Vendelbo, M. Johansson, D. J. Mowbray, M. P. Andersson,
F. Abild-Pedersen, J. H. Nielsen, J. K. Nørskov and
I. Chorkendorff, Top. Catal., 2010, 53, 357–364.
37 J. Neugebauer and M. Scheffler, Phys. Rev. B: Condens.
Matter, 1992, 46, 16967.
References
1 G. W. Huber, S. Iborra and A. Corma, Chem. Rev., 2006,
106, 4044–4098.
2 T. P. Vispute, H. Zhang, A. Sanna, R. Xiao and G. W. Huber,
Science, 2010, 330, 1222–1227.
3 Y. Q. Chen, D. J. Miller and J. E. Jackson, Ind. Eng. Chem.
Res., 2007, 46, 3334–3340.
4 H. Olcay, L. Xu, Y. Xu and G. W. Huber, ChemCatChem,
2010, 2, 1420–1424.
5 G. W. Huber, R. D. Cortright and J. A. Dumesic, Angew.
Chem., Int. Ed., 2004, 43, 1549–1551.
6 R. Xing, A. V. Subrahmanyam, H. Olcay, W. Qi, G. P. van
Walsum, H. Pendse and G. W. Huber, Green Chem., 2010,
12, 1933–1946.
7 D. C. Elliott, Energy Fuels, 2007, 21, 1792–1815.
8 Z. G. Zhang, J. E. Jackson and D. J. Miller, Ind. Eng. Chem.
Res., 2002, 41, 691–696.
9 T. S. Dalavoy, J. E. Jackson, G. M. Swain, D. J. Miller, J. Li
and J. Lipkowski, J. Catal., 2007, 246, 15–28.
10 P. Gallezot, N. Nicolaus, G. Fleche, P. Fuertes and
A. Perrard, J. Catal., 1998, 180, 51–55.
38 M. V. Bollinger, K. W. Jacobsen and J. K. Nørskov, Phys.
Rev. B: Condens. Matter, 2003, 67, 085410.
39 R. Sander, in NIST Chemistry WebBook, NIST Standard Refer-
ence Database Number 69, ed. P. J. Linstrom and
W. G. Mallard, National Institute of Standards and Tech-
nology, Gaithersburg, MD, 2012.
11 E. P. Maris and R. J. Davis, J. Catal., 2007, 249, 328–337.
12 K. P. Pimparkar, D. J. Miller and J. E. Jackson, Ind. Eng.
Chem. Res., 2008, 47, 7648–7653.
13 L. E. Manzer, Appl. Catal., A, 2004, 272, 249–256.
14 J. Lee, Y. Xu and G. W. Huber, Appl. Catal., B, 2013,
140–141, 98–107.
15 C. J. Houtman, N. F. Brown and M. A. Barteau, J. Catal.,
1994, 145, 37–53.
40 M. P. Andersson, E. Abild-Pedersen, I. N. Remediakis,
T. Bligaard, G. Jones, J. Engbwk, O. Lytken, S. Horch,
J. H. Nielsen, J. Sehested, J. R. Rostrup-Nielsen, J. K. Nørskov
and I. Chorkendorff, J. Catal., 2008, 255, 6–19.
41 G. Henkelman and H. Jónsson, J. Chem. Phys., 2000, 113, 9978.
16 A. R. Garcia, J. L. da Silva and L. M. Ilharco, Surf. Sci., 1998, 42 G. Henkelman, B. P. Uberuaga and H. Jónsson, J. Chem.
415, 183–193.
Phys., 2000, 113, 9901.
This journal is © The Royal Society of Chemistry 2014
Green Chem., 2014, 16, 911–924 | 923