Theoretical study on the reaction mechanism of reverse water–gas shift reaction using a Rh–Mo₆S₈cluster

Abstract

The reverse water gas shift (RWGS) reaction catalyzed by a Rh–Mo6S8 cluster is investigated using density functional theory calculations.

Carbon Dioxide Promotes Dehydrogenation in the Equimolar C2H2‐CO2 Reaction to Synthesize Carbon Nanotubes

“…As indicated by the DFT calculation of the possible reaction pathways of H abstraction (Figure ; where neither catalysts nor underlayers are invoked), an unstable hydrocarboxyl (HOCO) intermediate might be formed via addition of H to the CO 2 molecule (see step 2 in Scheme ). HOCO has also been identified experimentally in other systems and in other previous theoretical calculations on interconversion between CO and CO 2 , and it was suggested to exist on Al 2 O 3 surface . In addition, the calculated activation barrier of the first H dissociation is 4.97 eV via CO 2 ‐promoted CH dissociation, slightly lower than C 2 H 2 directly dissociating H on the Fe surface (5.58 eV), suggesting that CO 2 ‐assisted dehydrogenation pathway offers a reduced energy barrier for H dissociation.…”

Noble-metal-free and Pt nanoparticles-loaded, mesoporous oxides as efficient catalysts for CO2 hydrogenation and dry reforming with methane

“…CO + H 2 O    kJ mol  However, CO 2 hydrogenation is an endothermic reaction and requires high operation temperature [10]. Various metals such as Pt [11][12][13][14], Pd [15][16][17][18], Rh [19][20][21][22][23][24] and Au [25,26],…”

Recent Advances in Supported Metal Catalysts and Oxide Catalysts for the Reverse Water-Gas Shift Reaction

“…The RWGSR pathway involves a formate (HCOO * ) intermediate that is formed by the initial hydrogenation step and subsequently undergoes an instantaneous dissociation reaction to produce CO (Arunajatesan et al, 2007 ; Cao et al, 2016 ; Chen et al, 2016 ; Wolf et al, 2016 ). The reaction is described by the following steps (“ * ” denotes the vacancy sites) (Chen et al, 2017a , b ):…”