A critical evaluation of the catalytic role of CO₂ in propane dehydrogenation catalyzed by chromium oxide from a DFT-based microkinetic simulation

Abstract

The propane dehydrogenation under CO2 is an important catalytic route to obtain propene with a good balance between selectivity and stability. However, a precise description of catalytic role of CO2...

Enhancing catalytic activity of Cr2O3 in CO2-assisted propane dehydrogenation with effective dopant engineering: a DFT-based microkinetic simulation

“…The vacancy is filled by CO 2 , as we previously determined. 22 In this work, we explored the catalytic surface regeneration by forming H 2 . The interaction of H-atoms leads to the formation of H 2 , as shown in Fig.…”

“…As previously reported, a surface with physisorbed CO 2 exhibits a higher energy barrier than a surface without CO 2 . 22 However, adding Ge and Ni changes the situation and makes dehydrogenation more feasible in the presence of CO 2 . The energy barriers were reduced to 0.67 and 0.80 eV for Ge and Ni-Cr 2 O 3 .…”

“…The CO 2 participates in the dehydrogenation process in adsorbed and dissociated forms. 22 Compared to platinum, chromium-based catalysts exhibit reduced impurity demands, higher reactivity, and a more affordable cost, making them a more promising catalytic surface for the PDH process. Modifications have been made theoretically and experimentally to enhance the catalytic performance of chromium-based catalytic surfaces.…”

Engineering the catalytic properties of CeO2 catalyst in HCl-assisted propane dehydrogenation by effective doping: A first-principles-based microkinetic simulation

“…However, the strong oxidizing ability of oxygen molecules induces the deep reaction of propene, which consequently reduces selectivity. The overoxidation issue is significantly lessened by using "soft oxidants," including CO 2 , N 2 O, sulfur, and halogens, in propane dehydrogenation (Jiang et al, 2021;Zhi et al, 2022). Compared to an oxygen molecule, soft oxidants possess a much-reduced oxidizing ability that is detrimental to side reactions.…”

Revealing the promotion of carbonyl groups on vacancy stabilized Pt4/nanocarbons for propane dehydrogenation

“…Propylene is recognized as an essential precursor chemical of acrolein, acetone, propylene oxide and other industrial products. 1 The ever-increasing demand for propylene is hardly met by traditional processes, necessitating the exploration of alternative technologies to close the product-demand gap. Propane dehydrogenation (PDH) has become one of the hotspots for propylene production, as a result of shale gas discovery.…”