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A density functional theory study of hydrogen dissociation and diffusion at the perimeter sites of Au/TiO3

Yang, Bo, Cao, Xiao-Ming, Gong, Xue-Qing, Hu, P.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14 (2012) 3741-3745.

Ceria Foam with Atomically Thin Single-Crystal Walls

Xing, Jun, Wang, Hai Feng, Yang, Chen, Wang, Dong, Zhao, Hui Jun, Lu, Guan Zhong, Hu, P.,Yang, Hua Gui.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 51 (2012) 3611-3615.

Structural Origin: Water Deactivates Metal Oxides to CO Oxidation and Promotes Low-Temperature CO Oxidation with Metals

Wang, Hai-Feng, Kavanagh, Richard, Guo, Yang-Long, Guo, Yun, Lu, Guan-Zhong, Hu, P.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 51(2012) 6657-6661.

Insights on the role of Ru substitution in the properties of LaCoO3-based oxides as catalysts precursors for the oxidative reforming of diesel fuel

Mota, N. Alvarez-Galvan, M. C. Navarro, R. M. Al-Zahrani, S. M. Goguet, A. Daly, H. Zhang, W. Trunschke, A. Schloegl, R. Fierro, J. L. G.

APPLIED CATALYSIS B-ENVIRONMENTAL 113 (2012) 271-280.

Oxygen vacancy formation in CeO2 and Ce1-xZrxO2 solid solutions: electron localization, electrostatic potential and structural relaxation

Wang, Hai-Feng, Li, Hui-Ying, Gong, Xue-Qing, Guo, Yang-Long, Lu, Guan-Zhong, Hu, P.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14 (2012) 16521-16535.

Using temporal analysis of products and flux response technology to determine diffusion coefficients in catalytic monoliths

Maguire, N., Sasegbon, A., Abdelkader, A., Goguet, A., Hardacre, C., Hellgardt, K., Morgan, K., Shekhtman, S. O.

CHEMICAL ENGINEERING SCIENCE 87 (2012) 224-233.

The use of Short Time on Stream (STOS) transient kinetics to investigate the role of hydrogen in enhancing NOx reduction over silver catalysts

Chansai, Sarayute, Burch, Robbie, Hardacre, Christopher

JOURNAL OF CATALYSIS 295 (2012) 223-231.

Oxidative dehydrogenation of propane with N2O over Fe-ZSM-5 and Fe-SiO2: Influence of the iron species and acid sites

Ates, Ayten, Hardacre, Christopher, Goguet, Alexandre

APPLIED CATALYSIS A-GENERAL 441 (2012) 30-41.

Density Functional Theory Study on the Cleavage Mechanism of the Carbonyl Bond in Amides on Flat and Stepped Ru Surfaces: Hydrogen-Induced or Direct C-O Bond Breaking?

Cao, Xiao-Ming, Burch, Robbie, Hardacre, Christopher, Hu, P.

JOURNAL OF PHYSICAL CHEMISTRY C 116 (2012) 18713-18721.

Acetaldehyde Production in the Direct Ethanol Fuel Cell: Mechanistic Elucidation by Density Functional Theory

Kavanagh, Richard, Cao, Xiao-Ming, Lin, Wenfeng, Hardacre, Christopher, Hu, P.

JOURNAL OF PHYSICAL CHEMISTRY C 116 (2012) 7185-7188.

The effect of various treatment conditions on natural zeolites: Ion exchange, acidic, thermal and steam treatments

Ates, Ayten, Hardacre, Christopher

JOURNAL OF COLLOID AND INTERFACE SCIENCE 372 (2012) 130-140.

Tetrahexahedral Pt Nanocrystal Catalysts Decorated with Ru Adatoms and Their Enhanced Activity in Methanol Electrooxidation

Liu, Hai-Xia, Tian, Na, Brandon, Michael P., Zhou, Zhi-You, Lin, Jian-Long, Hardacre, Christopher, Lin, Wen-Feng, Sun, Shi-Gang

ACS CATALYSIS 2 (2012) 708-715.

Transient distributions of composition and temperature in a gas-solid packed bed reactor by near-infrared tomography

tSaoir, Meabh Nic An, Abreu Fernandes, Daniel Luis, McMaster, Michael, Kitagawa, Kuniyuki, Hardacre, Christopher, Aiouache, Farid

CHEMICAL ENGINEERING JOURNAL 189 (2012) 383-392.

Origin of the Increase of Activity and Selectivity of Nickel Doped by Au, Ag, and Cu for Acetylene Hydrogenation

Yang, Bo, Burch, Robbie,Hardacre, Christopher, Headdock, Gareth, Hu, P.

ACS CATALYSIS 2 (2012) 1027-1032,

Promotion of Ceria Catalysts by Precious Metals: Changes in Nature of the Interaction under Reducing and Oxidizing Conditions

Acerbi, Nadia, Golunski, Stan, Tsang, Shik Chi, Daly, Helen, Hardacre, Chris, Smith, Richard, Collier, Paul

JOURNAL OF PHYSICAL CHEMISTRY C 116 (2012) 13569- 13583 .

Origin of Low CO2 Selectivity on Platinum in the Direct Ethanol Fuel Cell

Kavanagh, Richard, Cao, Xiao-Ming, Lin, Wen-Feng, Hardacre, Christopher, Hu, P.

ANGEW. CHEMIE-INTERNATIONAL EDITION 51 (2012) 1572-1575.

A more direct way to make catalysts: one-pot ligand-assisted aerobic stripping and electrodeposition of copper on graphite

Casaban, Jose, Hardacre, Christopher, James, Stuart L., Lagunas, M. Cristina

GREEN CHEMISTRY 14 (2012) 1643-1648.

An in situ spatially resolved method to probe gas phase reactions through a fixed bed catalyst

Touitou, Jamal, Morgan, Kevin, Burch, Robbie, Hardacre, Christopher, Goguet, Alexandre

CATALYSIS SCIENCE & TECHNOLOGY 2 (2012) 1811-1813'

TAP studies on 2% Ag/gamma-Al2O3 catalyst for selective reduction of oxygen in a H-2-rich ethylene feed

Morgan, Kevin, Inceesungvorn, Burapat, Goguet, Alexandre, Hardacre, Christopher, Meunier, Frederic C., Shekhtman, Sergiy O.

CATALYSIS SCIENCE & TECHNOLOGY 2 (2012) 2128-2133.

Enhancing the activity and tuning the mechanism of formic acid oxidation

Liu, Hai-Xia, Tian, Na, Brandon, Michael P., Pei, Jun, Huangfu, Zhi-Chao, Zhan, Chi, Zhou, Zhi-You, Hardacre, Christopher, Lin, Wen-Feng, Sun, Shi-Gang

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14 IS (2012) 16415-16423

Solvent effects in the hydrogenation of 2-butanone

Akpa, B.S., D'Agostino, C., Gladden, L.F., Hindle, K., Manyar, H., McGregor, J., Li, R., Neurock, M., Sinha, N., Stitt, E.H., Weber, D., Zeitler, J.A., Rooney, D.

JOURNAL OF CATALYSIS 289 (2012) 30-41.

Selective hydrogenation of acetylene in ethylene rich feedstreams at high pressure over ligand modified Pt/TiO2.

McKenna, F.M., Mantarosie, L., Wells, R.P.K., Hardacre, C. and Anderson, J.A.

CATALYSIS SCIENCE & TECHNOLOGY 2 (2012) 632-638.

Regeneration mechanism of a Lean NOx Trap (LNT) catalyst in the presence of NO investigated using isotope labelling techniques.

Pereda-Ayo, B., Gonzalez-Velasco, J. R., Burch, R., Hardacre, C. and Chansai, S.

JOURNAL OF CATALYSIS 285 (2012) 177-186.

Re-dispersion of gold supported on oxides.
Sa, J., Taylor, S., Daly, H., Goguet, A., Tiruvalam, R., He, Q., Kiely, C.J., Hutchings, G.J. and Hardacre, C.
ACS CATALYSIS., 2 (2012) 552-560.

Structure of the methanol synthesis catalyst determined by in situ HERFD XAS and EXAFS.

Kleymenov, E., Sa, J., Abu-Dahrieh, J., Rooney, D., Van Bokhoven, J. A.,Troussard, E., Szlachetko, J.,Safonova, O. V. and Nachtegaal, M.

CATALYSIS SCIENCE & TECHNOLOGY 2 (2012) 373-378.

Investigation of the effect of the preparation method on the activity and stability of Au/CeZrO4 catalysts for the Low Temperature Water Gas Shift reaction.

Pilasombat, R., Daly, H., Goguet, A., Breen, J.P., Burch, R., Hardacre, C. and Thompsett, D.

CATALYSIS TODAY, 180 (2012), 131-138.

Insights on the role of Ru substitution in the properties of LaCoO3-based oxides as catalysts precursors for the oxidative reforming of diesel fuel.

Mota, N., Alvarex-Galvan, M.C., Navarro, R.M., Al-Zahrani, S.M., Goguet, A., Daly, H., Zhang, W., Trunschke, A., Schlogl, R., Fierro, J.L.G.

APPLIED CATALYSIS B; ENVIRONMENTAL 113-114 (2012) 271-280.

A critical analysis of the experimental evidence for and against a formate mechanism for high activity water-gas shift catalysts.

Burch, R., Goguet, A. and Meunier, F.

APPLIED CATALYSIS A-GENERAL 409 (2011) 3-12.

Reaction Mechanisms of Crotonaldehyde Hydrogenation on Pt(111): Density Functional Theory and Microkinetic Modeling.

Cao, X-M., Burch, R., Hardacre, C. and  Hu, P.

JOURNAL OF PHYSICAL CHEMISTRY C 115 (2011) 19819-19827.

New insight into mechanisms in water-gas-shift reaction on    Au/CeO2(111): A density functional theory and kinetic study.

Chen, Y.,  Wang, H.,  Burch, R., Hardacre, C. and Hu, P.

FARADAY DISCUSSIONS 152 (2011) 121-133.

Theory of the kinetics of chemcial potentials in hterogeneous catalysis.
Cheng, J. and Hu P.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 50(2011) 7650-7654.  

Low-Temperature Selective Catalytic Reduction (SCR) of NO(x) with n-Octane Using Solvent-Free Mechanochemically Prepared Ag/Al(2)O(3)

Catalysts

Kamolphop, U., Taylor, S. F. R., Breen, J. P., Burch, R., Delgado, J. J., Chansai, S., Hardacre, C., Hengrasmee, S. and James, S. L.

ACS CATALYSIS 1 (2011) 1257-1262.

Catalytic hydrogenation of tertiary amides at low temperatures and pressures using bimetallic Pt/Re-based catalysts.

Burch, R., Paun, C., Cao, X.-M., Crawford, P., Goodrich, P., Hardacre, C., Hu, P., McLaughlin, L. and Sa, J. and Thompson, J.M.

JOURNAL OF CATALYSIS 283 (2011) 89-97.

Batch and continuous biogas production from grass silage liquor.

Abu-Dahrieh, J., Orozco, A., Groom, E. and Rooney, D.

BIORESOURCE TECHNOLOGY 102 (2011) 10922-10928.

Dilute phosphoric acid-catalysed hydrolysis of municipal bio-waste wood shavings using autoclave parr reactor system.

Orozco, A.M., Al-Muhtaseb A.H., Albadarin, A.B., Rooney, D., Walker, G.M. and Ahmad, M.N.

BIORESOURCE TECHNOLOGY 102 (2011) 9076-9082.

Acid-catalyzed hydrolysis of cellulose and cellulosic waste using a microwave reactor system.

Orozco, A. M., Al-Muhtaseb, Ala'a H., Albadarin, A. B., Rooney, D.,  Walker, G. M. and  Ahmad, M. N. M.

RSC ADVANCES 1 (2011) 839-846.

Effect of hydrophobic nanopatches within an ionic surface on the structure of liquids.

Youngs, T.G.A. and Hardacre, C.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13 (2011) 585-585.

Influence of methyl halide treatment on gold nanoparticles supported on activated carbon.

Sá, J., Goguet, A., Taylor, S.F.R., Tiruvalam, R., Kiely, C.J., Nachtegaal, M., Hutchings G.J. and Hardacre, c.

ANGEWANDTE CHEMIE INTERNATIONAL EDITION, 50 (2011), DOI: 10.1002/anie.201102066

The use of short-time-on-stream in situ spectroscopic transient kinetic isotope techniques to investigate the mechanism of hydrocarbon selective catalytic reduction (HC-SCR) of NO(x) at low temperatures.

Chansai, S., Burch, R., Hardacre, C. Breen, J.P. and Meunier, F.C.

JOURNAL OF CATALYSIS 281 (2011) 98-105.


An  understanding of chemoselective hydrogenation on crotonaldehyde over Pt(111) in the free energy landscape: The microkinetics study based on first-principles calculations.

Cao X-M, Burch, R., Hardacre, C. and Hu, P.

CATALYSIS TODAY 165 (2011) 71-79.

Time of flight mass spectrometry for quantitative data analysis in fast transient studies using a Temporal Analysis of Products (TAP) reactor.

Goguet, A., Hardacre, C., Maguire, N., Morgan, K., Shekhtman, S.O. and Thompson, S.P.

ANALYST 136 (2011) 155-163.

TAP studies of ammonia decomposition over Ru and Ir catalysts.

García-García,F.R., Guerrero-Ruiz, A., Rodríguez-Ramos, I., Goguet, A., Shekhtman, S.O. and C. Hardacre,

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011), DOI: 10.1039/C1CP20287A

Correction for reversible adsorption over the “inert” material in catalytic studies using a TAP reactor

Goguet, A., Hardacre, B., Inceesungvorn, B., Morgan, K. and Shekhtman, S.O.

CATALYSIS SCIENCE & TECHNOLOGY (2011) DOI: 10.1039/C0CY00075B.

Activation of alkanes by gold modified lanthanum oxide

Sá, J., Ace, M., Delgado, J.J., Goguet, A., Hardacre, C. and Morgan, K.

CHEMCATCHEM 3 (2011) 2, 394.

A metal complex that imitates a micelle
Giri, N. and James, S.L.

CHEM. COMMUN. (2011) 245–247

Investigating the mechanism of the H2-assisted selective catalytic reduction (SCR) of NOx with octane using fast cycling transient in situ DRIFTS-MS analysis

Chansai, S., Burch, R., Hardacre, C., Breen, J.P. and Meunier, F.C.

JOURNAL OF CATALYSIS 276 (2010) 49-55.

Bridging the gap between CO adsorption studies on gold model surfaces and supported nanoparticles.

Lopez-Haro, M, delgado, J.J., Cies, J.M., del Rio, E., Bernal, S., Burch, R., Cauqui, M.A., Trasobares, S., Perez-Omil, J.A., Bayle-Guillemaud, P. and Calvino, J.J.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 49 (2010) 1981-1985.

Interaction of water, hydrogen and their mixtures with SnO2 based materials: the role of surface hydroxyl groups in detection mechanisms.

Pavelko, RG; Daly, H; Hardacre, C; Vasiliev, AA; Llobet, E.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12 (2010) 2639-2647.

DRIFTS/MS/Isotopic Labeling Study on the NO-Moderated Decomposition of a Silica-Supported Nickel Nitrate Catalyst Precursor.

Wolters, M; Daly, H; Goguet, A; Meunier, FC; Hardacre, C; Bitter, JH; de Jongh, PE; de Jong, KP.

JOURNAL OF PHYSICAL CHEMISTRY C 114 (2010) 7839-7845.

The effect of reaction conditions on the stability of Au/CeZrO4 catalysts in the low-temperature water-gas shift reaction.

Daly, H; Goguet, A; Hardacre, C; Meunier, FC; Pilasombat, R; Thompsett, D.

JOURNAL OF CATALYSIS 273 (2010) 257-265.

Sol-gel-entrapped nano silver catalysts-correlation between active silver species and catalytic behavior.

Parvulescu, VI; Cojocaru, B; Parvulescu, V; Richards, R; Li, Z; Cadigan, C; Granger, P; Miquel, P; Hardacre, C.

JOURNAL OF CATALYSIS 272 (2010) 92-100.

Highly selective and efficient hydrogenation of carboxylic acids to alcohols using titania supported Pt catalysts.

Manyar, HG; Paun, C; Pilus, R; Rooney, DW; Thompson, JM; Hardacre, C.

CHEMICAL COMMUNICATIONS 46 (2010) 6279 -6281.

SpaciMS: spatial and temporal operando resolution of reactions within catalytic monoliths.

Sa, J; Fernandes, DLA; Aiouache, F; Goguet, A; Hardacre, C; Lundie, D; Naeem, W; Partridge, WP; Stere, C.

ANALYST 135 (2010) 2260-2272.

Pretreatment Effect on Pt/CeO2 Catalyst in the Selective Hydrodechlorination of Trichloroethylene.

Barrabes, N; Fottinger, K; Llorca, J; Dalinov, A; Medina, F; Sa, J; Hardacre, C; Rupprechter, G.

JOURNAL OF PHYSICAL CHEMISTRY C 114 (2010) 17675-17682.

CsF and alumina: A mixed homogeneous-heterogeneous catalytic system for the transesterification of sunflower oil with methanol

Ni, J., Rooney, D.W. and Meunier, F.C.

APPLIED CATALYSIS B-ENVIRONMENTAL 97 (2010) 269-275.

Cycles across an equilibrium: a kinetic investigation of the reverse and forward WGS reaction over a 2% Pt/CeO2 catalyst.

Yablonski, G.S., Pilosombat, R., Breen, J.P. burch, R. and Hengrasmee, S.

CHEMICAL ENGINEERING SCIENCE 65 (2010) 2325-2332.

Density functional theory study of iron and cobalt carbides for Fischer tropsch synthesis

Cheng, J. Hu, P., Ellis, P., French, S., Kelly, G. and Lok, C.M.

JOURNAL OF PHYSICAL CHEMISTRY C 114 (2010) 1085-1093.

Insights into the staggered nature of hydrogenation reactivity over 4d transition metals.

Crawford, P., McAllister, B. and Hu, P.

JOURNAL OF PHYSICAL CHEMISTRY C  113 (2009) 5222-5227.

Increased Dispersion of Supported Gold during Methanol Carbonylation Conditions.

Goguet, A; Hardacre, C; Harvey, I; Narasimharao, K; Saih, Y; Sa, J.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131 (2009) 6973-.

Deactivation and regeneration of ruthenium on silica in the liquid-phase hydrogenation of butan-2-one.

Manyar, HG; Weber, D; Daly, H; Thompson, JM; Rooney, DW; Gladden, LF; Stitt, EH; Delgado, JJ; Bernal, S; Hardacre, C.

JOURNAL OF CATALYSIS 265 (2009) 80-88.

Remarkable stability of ionic gold supported on sulfated lanthanum oxide.

Goguet, A; Ace, M; Saih, Y; Sa, J; Kavanagh, J; Hardacre, C.

CHEMICAL COMMUNICATIONS (2009) 4889-4891.

Liquid Structure and Dynamics of Aqueous Isopropanol over gamma-Alumina.

Youngs, TGA; Weber, D; Gladden, LF; Hardacre, C.

JOURNAL OF PHYSICAL CHEMISTRY C 113 (2009) 21342-21352.

Structure and reactivity of gold in low-temperature CO oxidation.

Wang, H.F., Gong, X.Q., Guo, Y.L., Guo, Y., Lu, G.Z. and Hu.P.

JOURNAL OF PHYSICAL CHEMISTRY C 113 (2009) 6124-6131.

CO multipulse TAP studies of 2% Pt/CeO2 catalyst: Influence of catalyst pretreatment and temperature on the number of active sites observed.

Shekhtman, SO; Goguet, A; Burch, R; Hardacre, C; Maguire, N.

JOURNAL OF CATALYSIS 253 (2008) 303-311.

The energetics of tetrahydrocarbazole aromatization over Pd(111): A computational analysis.

Crawford, P; Burch, R; Hardacre, C; Hindle, KT; Hu, P; Rooney, DW.

JOURNAL OF CHEMICAL PHYSICS 128 (2008) 105104-.

Hydrogenation/hydrogenolysis of disulfides using sulfided Ni/Mo catalysts.

McLaughlin, L; Novakova, E; Burch, R; Hardacre, C.

APPLIED CATALYSIS A-GENERAL 340 (2008) 162-168.

Insight into the key aspects of the regeneration process in the NOx storage reduction (NSR) reaction probed using fast transient kinetics coupled with isotopically labelled (NO)-N-15 over Pt and Rh-containing Ba/Al2O3 catalysts.

Breen, JP; Burch, R; Fontaine-Gautrelet, C; Hardacre, C; Rioche, C.

APPLIED CATALYSIS B-ENVIRONMENTAL 81 (2008) 150-159.

Effect of the carburization of MoO3-based catalysts on the activity for butane hydroisomerization.

Goguet, A; Shekhtman, S; Cavallaro, F; Hardacre, C; Meunier, FC.

APPLIED CATALYSIS A-GENERAL 344 (2008) 30-35.

Modulating the selectivity for CO and butane oxidation over heterogeneous catalysis through amorphous catalyst coatings.

Devi, RN; Meunier, FC; Le Goaziou, T; Hardacre, C; Collier, PJ; Golunski, SE; Gladden, LF; Mantle, MD.

JOURNAL OF PHYSICAL CHEMISTRY C 112 (2008) 10968-10975.

Negative apparent kinetic order in steady-state kinetics of the water-gas shift reaction over a Pt-CeO2 catalyst.

Meunier, FC; Yablonsky, G; Reid, D; Shekhtman, SO; Hardacre, C; Burch, R; Lazman, M.

CATALYSIS TODAY 138 (2008) 216-221.

Selective catalytic reduction of O2 with excess H2 in the presence of C2H4 or C3H6.

Inceesungvorn, B; Meunier, FC; Hardacre, C; Burch, R; Griffin, K.

CHEMICAL COMMUNICATIONS (2008) 6212-6214.