Balancing the Activity and Selectivity of Propane Oxidative Dehydrogenation on NiOOH (001) and (010)

Abstract

Propane oxidative dehydrogenation (ODH) is an energy-efficient approach to produce propylene. However, ODH suffers from low propylene selectivity due to a relatively higher activation barrier for propylene formation compared with that for further oxidation. In this work, calculations based on density functional theory were performed to map out the reaction pathways of propane ODH on the surfaces (001) and (010) of nickel oxide hydroxide (NiOOH). Results show that propane is physisorbed on both surfaces and produces propylene through a two-step radical dehydrogenation process. The relatively low activation barriers of propane dehydrogenation on the NiOOH surfaces make the NiOOH-based catalysts promising for propane ODH. By contrast, the weak interaction between the allylic radical and the surface leads to a high activation barrier for further propylene oxidation. These results suggest that the catalysts based on NiOOH can be active and selective for the ODH of propane toward propylene.

GaPt Supported Catalytically Active Liquid Metal Solution Catalysis for Propane Dehydrogenation–Support Influence and Coking Studies

“… 16 Alternatively, oxygen is cofed into the reactor to reduce coking, but this causes a loss of selectivity due to partial combustion of propane. 17 − 19 …”

“…SCALMS systems were successfully applied for butane and propane dehydrogenation, where the avoidance of rapid deactivation by coking is the primary challenge to realize effective catalytic materials. − In the state of the art, the catalysts are periodically regenerated by oxidation with air, which increases the complexity of the technical operation . Alternatively, oxygen is cofed into the reactor to reduce coking, but this causes a loss of selectivity due to partial combustion of propane. − …”

Base‐free Oxidative Esterification of HMF over AuPd/nNiO‐TiO2. When Alloying Effects and Metal‐support Interactions Converge in Producing Effective and Stable Catalysts

“…In addition, the nickel phase migrated at the surface of AuPd NPs could be associated with NiOOH species, which are predominant in AuPd/nNiO‐TiO 2 according to XPS characterization. Such NiOOH species have been demonstrated to be highly active in the electrocatalytic production of oxygen from water [67,68] and have been also predicted to promote the oxidative dehydrogenation of alkane [69] . Additionally, the presence of NiOOH has been associated with high yield to methyl lactate in the fructose esterification reaction over nNiO catalysts [70] .…”

“…alkane. [69] Additionally, the presence of NiOOH has been associated with high yield to methyl lactate in the fructose esterification reaction over nNiO catalysts. [70] Based on these considerations, the high activity and selectivity to FDMC of AuPd/nNiO-TiO 2 can be ascribed to the interfacial sites where the complete oxidative esterification of HMF is promoted by the co-presence of NiOOH sites facilitating the acetalization reaction and metal sites responsible for hemiacetal oxidation (Scheme 2).…”

Origin of Performances of Pt/Cu Single-Atom Alloy Catalysts for Propane Dehydrogenation

“…The increasing demand of propene, which is basic raw material for many important industrial products, and the abundant source of propane due to the appearance of shale gas have promoted the propane dehydrogenation (PDH) technology for the production of propene. − However, the PDH reaction is highly endothermic with the standard enthalpy of 124.3 kJ/mol requiring high operation temperatures resulting in the severe side reactions, including deep dehydrogenation, cracking, and coke formation . Therefore, the design of stable and high-performance catalysts is constrained for the PDH .…”