Density functional and microkinetic study of CO2 hydrogenation to methanol on subnanometer Pd cluster doped by transition metal (M= Cu, Ni, Pt, Rh)

Saputro, Adhitya Gandaryus; Maulana, Arifin Luthfi; Fathurrahman, Fadjar; Shukri, Ganes; Mahyuddin, Muhammad Haris; Agusta, Mohammad Kemal; Wungu, Triati Dewi Kencana; Dipojono, Hermawan Kresno

doi:10.1016/j.ijhydene.2021.02.009

Cited by 21 publications

(9 citation statements)

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“…To address the roles that Pd sites play during the CO 2 hydrogenation at a molecular level, theoretical studies were performed based on the extended Pd surfaces or small Pd clusters. 27–30 The results show that the activation of *CO 2 on the Pd sites alone proceeds via formate (*HCOO) and carboxyl (*HOCO) intermediates (Fig. 1).…”

Section: Introductionmentioning

confidence: 94%

Reaction-driven selective CO₂hydrogenation to formic acid on Pd(111)

Zhang

Wang

Liu

2022

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 94%

Reaction-driven selective CO₂hydrogenation to formic acid on Pd(111)

Zhang

Wang

Liu

2022

Phys. Chem. Chem. Phys.

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“…We performed microkinetic simulations to obtain the turnover frequencies (TOFs) of ORR pathways using the calculated Gibbs free energy of elementary reactions as the input. Detailed derivations for the microkinetic model can be found in our previous publications. ,− …”

Section: Computational Detailsmentioning

confidence: 99%

Formation of Tilted FeN₄ Configuration as the Origin of Oxygen Reduction Reaction Activity Enhancement on a Pyrolyzed Fe-N-C Catalyst with FeN₄-Edge Active Sites

et al. 2021

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We elucidate the origin of oxygen reduction reaction (ORR) activity enhancement on the FeN4 site at the edge of a pyrolyzed Fe-N-C catalyst (FeN4-edge) using a combination of density functional theory calculations and microkinetic simulations. The presence of graphitic edges facilitates the formation of FeN4 active sites. Majority of these edge active sites have quite similar activities as in the case of a typical FeN4 active site in the interior of graphene (FeN4G). The ORR activity enhancement of this catalyst originates from the formation of two unique tilted-FeN4 configurations at the edge of graphene, which have remarkable ORR activities. The first configuration is the tilted FeN4 site at the zigzag edge, which can positively shift the onset potential for the associative reduction mechanism about 0.13 V higher than that on the typical FeN4G system. The second configuration is the tilted FeN4 site at the armchair edge, which has a low O2 dissociation energy and a high onset potential for the dissociative reduction mechanism (0.26 V higher than the FeN4G system).

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“…75 The study of CO 2 hydrogenation to methanol and formate on Pd 6 M (M = Cu, Ni, Pt, Rh) showed that the dopants can reduce the activation barriers, thus enhancing the catalytic activity. 76 The Ni dopant was found to be especially active. It was observed that doped clusters tend to be more selective toward formate than to CO, thus leading to methanol or methane formation.…”

Section: Introductionmentioning

confidence: 98%