Descriptor study by density functional theory analysis for the direct synthesis of hydrogen peroxide using palladium–gold and palladium–mercury alloy catalysts

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

doi:10.1039/c8me00057c

Cited by 11 publications

(10 citation statements)

References 67 publications

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“…Table 3, the presence of Ni in the PdNi@Pd(111) weakened 0.22 eV O adsorption energy compared to the monometallic Pd(111) surface. Based on our previous work, [9] the weakening of O adsorption energy on the PdAu(111) surface is also 0.20 eV compared to the monometallic Pd(111) surface. Because O adsorption energy on PdNi@Pd(111) and PdAu(111) has the same trend, which is 0.2 eV lower value compared to that on the monometallic Pd(111), the catalytic selectivity of Pd(111), PdAu(111), PdHg(111) and PdNi@Pd(111) is discussed later based on O2 and O adsorption energy trends.…”

Section: Procedures and Data Collectionmentioning

confidence: 62%

“…The spontaneous reaction of H2O2 formation andthe kinetic and thermodynamic information was usually named as Bronsted-Evan Polanyi (BEP) relation. BEP relation has used to prove the higher composition of Au or Hg alloyed to Pd, the higher barrier energy to dissociate O2* to 2O*, the more O2* presence [9]. Even, the energy barrier for O2* formation was higher than OOH formation, which meant that the main key of H2O2 formation was related to the adsorbed O2 on the surface.…”

Section: Trend Of O2 and O Adsorption On The Pd-based Catalyst Surfacementioning

confidence: 99%

“…The reaction of H2O2 forming on the catalyst surface followed the steps such as (a) the adsorption of molecular oxygen (O2) and hydrogen (H2) occurred on the catalyst surface, (b) the adsorbed O2 was maintained on the catalyst surface and noted as surface molecular oxygen (O2*) while H2 was dissociated becoming 2H* (the * symbolized a surface species), (c) O2* was hydrogenated becoming OOH*, and further hydrogenation as HOOH*; (d) HOOH* was released from the catalyst surface to form H2O2 (l) [9], [10].…”

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confidence: 99%

“…The intermediate OOH* was further hydrogenated to HOOH*, which was released from the surface results H2O2 (reaction (8)). However, at the same time of OOH hydrogenation reaction (reaction (8)), H2O can also be formed as reaction (9), as well as OH species forming for reaction (10) and (11). However, if the interaction of OOH* and surface is weak, the OOH* may be released as a reaction (12) [9].…”

mentioning

confidence: 99%

“…The exploration of PdNi as a catalyst candidate was done by observing its adsorption energy and comparing it to the well-known catalyst such as PdAu alloy. The comparison of adsorption energy between Pd and PdAu has been done [4], [9], which indicated the role of Au in the PdAu alloy surface is to decrease the adsorption energy of O2 on the surface compared to the monometallic Pd catalyst surface. By comparing the adsorption energy of O2 on PdNi to that on Pd, the potency of PdNi as a new catalyst of H2O2 direct synthesis can be defined.…”

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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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Section: Procedures and Data Collectionmentioning

confidence: 62%

Section: Trend Of O2 and O Adsorption On The Pd-based Catalyst Surfacementioning

confidence: 99%

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confidence: 99%

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confidence: 99%

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confidence: 99%

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