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DFT studies of dry reforming of methane on Ni catalyst
Abstract First-principles calculations based on density functional theory (DFT) have been used to investigate the reaction mechanism of dry methane reforming on Ni(1 1 1). The most energeticallyExpand
Density Functional Theory-Assisted Microkinetic Analysis of Methane Dry Reforming on Ni Catalyst
A comprehensive microkinetic model based on density functional theory (DFT) calculations is constructed to explore the reaction mechanism for dry methane reforming on Ni catalyst. Three low-indexExpand
Controlling and Formation Mechanism of Oxygen-Containing Groups on Graphite Oxide
Controllable synthesis of graphite oxide (GO) for targeted surface properties is of great importance for its versatile applications. For this purpose, GO samples were prepared with different amountsExpand
Ammonia decomposition on Fe(110), Co(111) and Ni(111) surfaces: A density functional theory study
Abstract Ammonia decomposition on transition metal surfaces is of great importance in energy and environmental industries. With the aim to obtain a systematic knowledge about the reaction mechanismExpand
Carbon dioxide reforming of methane over promoted NixMg1−xO (111) platelet catalyst derived from solvothermal synthesis
Abstract A bottom-up approach is developed to synthesize Sn, Ce, Mn, or Co promoted Ni x Mg 1− x O catalysts enclosed by Tasker III type polar (1 1 1) facets. Sn and Co are evenly distributed on Ni xExpand
The promoting role of Ag in Ni-CeO2 catalyzed CH4-CO2 dry reforming reaction
Abstract The catalytic performance of Ag promoted Ni/CeO2 catalyst has been investigated in methane and carbon dioxide dry reforming reaction. The temperature-dependent catalytic activity andExpand
Synthesis of hierarchical ZSM-5 zeolite using CTAB interacting with carboxyl-ended organosilane as a mesotemplate
A hierarchical ZSM-5 zeolite with uniform mesopores has been synthesized by self-assembly of zeolite seeds capped with carboxyl-ended organosilane. The carboxylate anion enhances theExpand
Palladium Nanoparticles Confined in the Cages of MIL-101: An Efficient Catalyst for the One-Pot Indole Synthesis in Water
A hydrothermally stable metal–organic framework, MIL-101, was used as support for a metallic Pd nanoparticle catalyst. With the characterization of X-ray photoelectron spectroscopy, X-rayExpand
Unique reactivity in Pt/CNT catalyzed hydrolytic dehydrogenation of ammonia borane.
We demonstrate an unprecedented H2 generation activity in the hydrolytic dehydrogenation of ammonia borane over acid oxidation- and subsequent high temperature-treated CNT immobilized PtExpand
First-Principles Calculations of Propane Dehydrogenation over PtSn Catalysts
Density functional theory calculations have been performed to investigate the effect of Sn on the catalytic activity and selectivity of Pt catalyst in propane dehydrogenation. Five models withExpand