DFT study reveals geometric and electronic synergisms of palladium-mercury alloy catalyst used for hydrogen peroxide formation

Nugraha, Mawan; Tsai, Meng‐Che; Rick, John; Su, Wei‐Nien; Chou, Hung‐Lung; Hwang, Bing‐Joe

doi:10.1016/j.apcata.2017.08.021

Cited by 17 publications

(11 citation statements)

References 32 publications

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“…The higher activity of a Pd-Hg bimetallic catalyst with respect to a Pd sample was suggested by DFT calculations [89]. The presence of Hg on Pd(111) results in geometric and electronic synergisms with respect to O 2 absorption.…”

Section: Strukul and Coworkersmentioning

confidence: 96%

Looking for the “Dream Catalyst” for Hydrogen Peroxide Production from Hydrogen and Oxygen

et al. 2019

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The reaction between hydrogen and oxygen is in principle the simplest method to form hydrogen peroxide, but it is still a “dream process”, thus needing a “dream catalyst”. The aim of this review is to analyze critically the different heterogeneous catalysts used for the direct synthesis of H2O2 trying to determine the features that the ideal or “dream catalyst” should possess. This analysis will refer specifically to the following points: (i) the choice of the metal; (ii) the metal promoters used to improve the activity and/or the selectivity; (iii) the role of different supports and their acidic properties; (iv) the addition of halide promoters to inhibit undesired side reactions; (v) the addition of other promoters; (vi) the effects of particle morphology; and (vii) the effects of different synthetic methods on catalyst morphology and performance.

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Section: Strukul and Coworkersmentioning

confidence: 96%

Looking for the “Dream Catalyst” for Hydrogen Peroxide Production from Hydrogen and Oxygen

et al. 2019

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“…PdPt did not also indicate low-cost material, which lead not to be a favorite choice for replacing PdAu alloy catalyst [11]. Palladium-mercuri alloy (PdHg) showed a better alternative catalyst compared to PdAu related to the selectivity toward H2O2 forming by ab initio study [4]. Since Hg might offer serious poisoning for humans and the environment, the choice of PdHg could not be a good alternative for replacing PdAu alloy catalyst.…”

mentioning

confidence: 99%

“…The use of H2O2 in papermaking was driven by a green issue related to chlorine and halogen compound, which poisoned the environment [3]. The H2O2 was a green chemical compared with halogen-based compound since the side product of the H2O2 reaction was water [4].…”

mentioning

confidence: 99%

“…The stronger the O2 surface bonding, the easier for O2 to dissociate, becoming 2O*, which leads to the more difficult to form OOH*. The weaker the O2 surface bonding, the easier O2 released from the surface, and OOH* could not be formed [4]. Therefore, in the H2O2 forming, the bonding of the O2 surface did not need too strong or weak.…”

mentioning

confidence: 99%

“…The alternative catalyst was studied in single metal [18] or bimetallic as the surface alloy or core-shell system. The alloy catalyst was reported as PdHg [4], AuCu [19], PdAu [20], and PdAg [21].…”

mentioning

confidence: 99%

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A Study of Palladium-Nickel Catalyst for Direct Synthesis of Hydrogen Peroxide: A DFT Approach

Nugraha

Pupon

Setyasmara

2020

JPSE

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Hydrogen peroxide is an important material for bleaching agent in paper production related to the low price and environmentally friendly chemical. The current production of H2O2 is well-known as indirect synthesis, which uses danger anthraquinone. The synthesis was improved by using the direct reaction of H2 and O2 on Pd or PdAu alloy's catalyst surface and has been known as direct synthesis. The current catalyst used is Pd-Au, but it has limited availability in nature. Therefore we need the alternative of Pd-Au. We investigated Ni alloyed with Pd for the new H2O2 direct synthesis catalyst using a density functional theory approach. We selected the O adsorption to screen the catalysts and compared the species adsorption trend on the surfaces of PdNi and the proven catalysts such as Pd, PdAu, and PdHg. Since the trend of O adsorption on the PdAu and PdNi is similar, it can be concluded that the catalytic selectivity of PdNi equal with PdAu. Further, the stability of PdNi alloy was explored by calculating the binding and compared it with Pd, which leads to the conclusion that PdNi can be a good catalyst for H2O2 synthesis.

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Mechanism study of enhanced interaction between gaseous elemental mercury and hydroxylated UIO-66

Zhou

Zhu

Chang

et al. 2020

Environ Sci Pollut Res

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DFT study reveals geometric and electronic synergisms of palladium-mercury alloy catalyst used for hydrogen peroxide formation

Cited by 17 publications

References 32 publications

Looking for the “Dream Catalyst” for Hydrogen Peroxide Production from Hydrogen and Oxygen

Looking for the “Dream Catalyst” for Hydrogen Peroxide Production from Hydrogen and Oxygen

A Study of Palladium-Nickel Catalyst for Direct Synthesis of Hydrogen Peroxide: A DFT Approach

Mechanism study of enhanced interaction between gaseous elemental mercury and hydroxylated UIO-66

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