화학공학소재연구정보센터

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