Catalysis Today

Catalysis Today, Vol.312 Entire volume, number list

ISSN: 0920-5861 (Print)

In this Issue (20 articles)

1 - 1	Computational Catalysis at NAM25 Farberow C, Getman R, Janik MJ, McEwen JS, Meyer RJ
2 - 9	Theoretical insights into direct methane to methanol conversion over supported dicopper oxo nanoclusters Doan HA, Li ZY, Farha OK, Hupp JT, Snurr RQ
10 - 22	A detailed reaction mechanism for oxidative coupling of methane over Mn/Na2WO4/SiO2 catalyst for non-isothermal conditions Karakaya C, Zhu HY, Loebick C, Weissman JG, Kee RJ
23 - 34	Evaluation of dry reforming reaction catalysts via computational screening Praserthdam S, Balbuena PB
35 - 43	Understanding zeolite-catalyzed benzene methylation reactions by methanol and dimethyl ether at operating conditions from first principle microkinetic modeling and experiments De Wispelaere K, Martinez-Espin JS, Hoffmann MJ, Svelle S, Olsbye U, Bligaard T
44 - 50	Enhanced chemical activity and wettability at adjacent Bronsted acid sites in HZSM-5 Zeets M, Resasco DE, Wang B
51 - 65	Impact of long-range electrostatic and dispersive interactions on theoretical predictions of adsorption and catalysis in zeolites Mansoor E, Van der Mynsbrugge J, Head-Gordon M, Bell AT
66 - 72	Investigation of cooperative effects between Pt/zeolite hydroisomerization catalysts through kinetic simulations Mendes PSF, Silva JM, Ribeiro MF, Daudin A, Bouchy C
73 - 81	Diffusion of aromatic hydrocarbons in hierarchical mesoporous H-ZSM-5 zeolite Bu LT, Nimlos MR, Robichaud DJ, Kim S
82 - 91	Using Bronsted-Evans-Polanyi relations to predict electrode potential-dependent activation energies Akhade SA, Nidzyn RM, Rostamikia G, Janik MJ
92 - 104	Modeling the adsorbate coverage distribution over a multi-faceted catalytic grain in the presence of an electric field: O/Fe from first principles Bray J, Hensley AJR, Collinge G, Che FL, Wang Y, McEwen JS
105 - 117	Computational predictive design for metal-decorated-graphene size-specific subnanometer to nanometer ORR catalysts Lozano T, Rankin RB
118 - 125	DFT study of stabilization effects on N-doped graphene for ORR catalysis Reda M, Hansen HA, Vegge T
126 - 131	Probing the edge effect on the ORR activity using platinum nanorods: A DFT study Gambu TG, Petersen MA, van Steen E
132 - 140	Modeling palladium surfaces with density functional theory, neural networks and molecular dynamics Gao TY, Kitchin JR
141 - 148	Theoretical investigation of dephosphorylation of phosphate monoesters on CeO2(111) Zhao CL, Xu Y
149 - 157	Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene Pellizzeri S, Barona M, Bernales V, Miro P, Liao PL, Gagliardi L, Snurr RQ, Getman RB
158 - 167	A theoretical study on reaction mechanisms and kinetics of thiophene hydrodesulfurization over MoS2 catalysts Jin Q, Chen BH, Ren ZB, Liang X, Liu N, Mei DH
168 - 173	Computational evaluation of the impact of metal substitution on the (CH4)-C-14 storage in PCN-14 metal-organic frameworks Sun HR, Zhang JJ, Ouyang C, Ren ZB, Li JW
174 - 180	Effect of phase and size on surface sites in cobalt nanoparticles Agrawal R, Phatak P, Spanu L