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10 items by relevance
1 Book chapter

Oxide Catalysts

Metiu, Horia; Agarwal, Vishal; Kristoffersen, Henrik H.

Handbook of Materials Modeling — 2020, pp. 1343-1354

This chapter reviews some aspects of computational work on the catalytic chemistry of oxides. The difficulties of using density functional theory in calculations are explained. Different ways of structural or chemical modifications aimed at improving catalytic activity are reviewed. The reaction

Year: 2020

Language: English

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2 Book chapter

Oxide Catalysts

Metiu, Horia; Agarwal, Vishal; Kristoffersen, Henrik Høgh

Handbook of Materials Modeling — 2019, pp. 1-12

We review here some aspects of computational work on the catalytic chemistry of oxides. The difficulties of using density functional theory in calculations are explained. Different ways of structural or chemical modifications aimed at improving catalytic activity are reviewed. The reaction

Year: 2019

Language: English

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3 Journal article

Partial oxidation of propane with CO2 on Ru doped catalysts

Pradhan, Sivaram; Upham, David C.; Metiu, Horia; McFarland, Eric W.

Catalysis Science and Technology — 2016, Volume 6, Issue 14, pp. 5483-5493

Year: 2016

Language: English

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4 Journal article

Chlorine Production by HCl Oxidation in a Molten Chloride Salt Catalyst

Su, Shizhao; Mannini, Davide; Metiu, Horia; Gordon, Michael J.; McFarland, Eric W.

Industrial and Engineering Chemistry Research — 2018, Volume 57, Issue 23, pp. 7795-7801

scale bubble column reactor. The equilibrium conversion at this temperature and pressure is 84%. The catalyst system was found to remain stable throughout a continuous 24-h experiment. The use of a mixed transition metal/alkali metal molten salt catalyst for HCl oxidation reduces the volatility

Year: 2018

Language: English

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