How Does the Oxidation State of Palladium Surfaces Affect the Reactivity and Selectivity of Direct Synthesis of Hydrogen Peroxide from Hydrogen and Oxygen Gases? A Density Functional Study

Fang Wang; Chungu Xia; Sam P. de Visser; Yong Wang

doi:10.1021/jacs.8b10281

How Does the Oxidation State of Palladium Surfaces Affect the Reactivity and Selectivity of Direct Synthesis of Hydrogen Peroxide from Hydrogen and Oxygen Gases? A Density Functional Study

Journal of the American Chemical Society ◽

10.1021/jacs.8b10281 ◽

2018 ◽

Vol 141 (2) ◽

pp. 901-910 ◽

Cited By ~ 9

Author(s):

Fang Wang ◽

Chungu Xia ◽

Sam P. de Visser ◽

Yong Wang

Keyword(s):

Hydrogen Peroxide ◽

Oxidation State ◽

Density Functional ◽

Direct Synthesis ◽

Functional Study ◽

Density Functional Study

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Density Functional Study on the Mechanism of the Vanadium-Catalyzed Oxidation of Sulfides by Hydrogen Peroxide

The Journal of Organic Chemistry ◽

10.1021/jo034052t ◽

2003 ◽

Vol 68 (11) ◽

pp. 4265-4274 ◽

Cited By ~ 35

Author(s):

David Balcells ◽

Feliu Maseras ◽

Agustí Lledós

Keyword(s):

Hydrogen Peroxide ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Oxidation Of Sulfides ◽

Catalyzed Oxidation

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A Comparative Density Functional Study of Hydrogen Peroxide Adsorption and Activation on the Graphene Surface Doped with N, B, S, Pd, Pt, Au, Ag, and Cu Atoms

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b06131 ◽

2016 ◽

Vol 120 (36) ◽

pp. 20149-20157 ◽

Cited By ~ 28

Author(s):

Derya Düzenli

Keyword(s):

Hydrogen Peroxide ◽

Density Functional ◽

Functional Study ◽

Graphene Surface ◽

Density Functional Study

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Adsorption and dissociation of hydrogen peroxide on small PdxM3−x(M = Pt, Cu;x = 1−3) clusters: a hybrid density functional study

Molecular Physics ◽

10.1080/00268976.2011.592862 ◽

2011 ◽

Vol 109 (14) ◽

pp. 1797-1804 ◽

Cited By ~ 1

Author(s):

Masoud Nahali ◽

Fereydoon Gobal ◽

Ramezan Arab

Keyword(s):

Hydrogen Peroxide ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Hybrid Density Functional ◽

Adsorption And Dissociation

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Elucidation of the Mechanism of Selenoprotein Glutathione Peroxidase (GPx)-Catalyzed Hydrogen Peroxide Reduction by Two Glutathione Molecules: A Density Functional Study†

Biochemistry ◽

10.1021/bi050815q ◽

2005 ◽

Vol 44 (35) ◽

pp. 11864-11871 ◽

Cited By ~ 63

Author(s):

Rajeev Prabhakar ◽

Thom Vreven ◽

Keiji Morokuma ◽

Djamaladdin G. Musaev

Keyword(s):

Hydrogen Peroxide ◽

Glutathione Peroxidase ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Peroxide Reduction ◽

Hydrogen Peroxide Reduction

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Density functional study of acetylene metathesis catalyzed by high oxidation state molybdenum and tungsten carbyne complexes

Organometallics ◽

10.1021/om00028a052 ◽

1993 ◽

Vol 12 (4) ◽

pp. 1289-1298 ◽

Cited By ~ 37

Author(s):

Tom Woo ◽

Elzbieta Folga ◽

Tom Ziegler

Keyword(s):

Oxidation State ◽

Density Functional ◽

Functional Study ◽

High Oxidation State ◽

Density Functional Study ◽

High Oxidation ◽

Carbyne Complexes ◽

And Tungsten

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Structures and stability of AnO4 isomers, An = Pu, Am, and Cm: a relativistic density functional study

Physical Chemistry Chemical Physics ◽

10.1039/c4cp00235k ◽

2014 ◽

Vol 16 (19) ◽

pp. 8997-9001 ◽

Cited By ~ 9

Author(s):

Andréi Zaitsevskii ◽

W. H. Eugen Schwarz

Keyword(s):

Oxidation State ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

The most stable oxidation state of the tetra-oxo-actinides decreases from U(vi) to Pu(v), Np(v), and Cm(v), preferentially forming actinyl-superoxides.

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Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Cited By ~ 2

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

The Journal of Chemical Physics ◽

10.1063/1.2831583 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094307 ◽

Cited By ~ 51

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

3D Elements

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