Steering reduction and decomposition of peroxide compounds by interface interactions between MgO thin film and transition-metal support

Song, Zhenjun; Zhao, Bin; Wang, Qiang; Cheng, Peng

doi:10.1016/j.apsusc.2018.08.071

Cited by 9 publications

(3 citation statements)

References 47 publications

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“…The Molecular mechanic’s algorithm is frequently employed to investigate very large carbon-based materials because of the efficiency in predicting the binding and delivery mechanism. Density-functional calculations are verified to be effective and have an accurate strategy to reveal the geometric structures [ 40 , 41 ] and electronic properties of various nanomaterials [ 42 , 43 , 44 , 45 ]. The B3LYP exchange-correlation function consists of Fock’s exact exchange and Beck’s three-parameter nonlocal exchange function, along with the nonlocal correlation function developed by Lee et al [ 46 ].…”

Section: Methodsmentioning

confidence: 99%

Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony

Song

Shao

et al. 2023

Molecules

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The C-C bond lengths of the linear magnetic neutral CnSb, CnSb+ cations and CnSb− anions are within 1.255–1.336 Å, which is typical for cumulene structures with moderately strong double-bonds. In this report, we found that the adiabatic ionization energy (IE) of CnSb decreased with n. When comparing the IE~n relationship of CnSb with that of pure Cn, we found that the latter exhibited a stair-step pattern (n ≥ 6), but the IE~n relationship of CnSb chains took the shape of a flat curve. The IEs of CnSb were lower than those of corresponding pure carbon chains. Different from pure carbon chains, the adiabatic electron affinity of CnSb does not exhibit a parity effect. There is an even-odd alternation for the incremental binding energies of the open chain CnSb (for n = 1–16) and CnSb+ (n = 1–10, when n > 10, the incremental binding energies of odd (n) chain of CnSb+ are larger than adjacent clusters). The difference in the incremental binding energies between the even and odd chains of both CnSb and pure Cn diminishes with the increase in n. The incremental binding energies for CnSb- anions do not exhibit a parity effect. For carbon chain clusters, the most favorable binding site of atomic antimony is the terminal carbon of the carbon cluster because the terminal carbon with a large spin density bonds in an unsaturated way. The C-Sb bond is a double bond with Wiberg bond index (WBI) between 1.41 and 2.13, which is obviously stronger for a carbon chain cluster with odd-number carbon atoms. The WBI of all C-C bonds was determined to be between 1.63 and 2.01, indicating the cumulene character of the carbon chain. Generally, the alteration of WBI and, in particular, the carbon chain cluster is consistent with the bond length alteration. However, the shorter C-C distance did not indicate a larger WBI. Rather than relying on the empirical comparison of bond distance, the WBI is a meaningful quantitative indicator for predicting the bonding strength in the carbon chain.

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Section: Methodsmentioning

confidence: 99%

Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony

Song

Shao

et al. 2023

Molecules

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“…Matrix-enzyme conjugation may reduce the impact of pH conditions or reaction environmental characteristics and produce environmentally friendly subproducts during the process due to the natural properties of enzymes. 21 Additionally, the multiple use of the enzyme reduces the final cost of catalysis. 22,23 Additionally, use of enzymes can induce wider application of prepared catalytic systems such as photochemistry -one of the Fenton reaction modifications.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of Fe₃O₄/Fe₂O₃ nanoparticles modified with peroxidase with incorporated chromium and manganese ions

Długosz,

Matysik,

Matyjasik

et al. 2023

New J. Chem.

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“…The majority of phases on which it crystallizes are eitherB1, B3 or B4. Many researchers have attempted to conduct several laboratories experiments whose goal was to search for the formed crystal structures of MgO, resulting from their deposition on metal substrates [2][3][4][5]. The B1 phase is called the rocky structure; the B3 and B4 phases are called Zinc blend and Wurtzite respectively.…”

Section: Introductionmentioning

confidence: 99%

Study of MgO Under Pressure Structural and Electronic Properties

Benkrima,

Achouri,

Belfennache

et al. 2023

East Eur. J. Phys.

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In this study, the Density Function Theory (DFT), Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA) were used, based on the Siesta code, in order to study the magnesium oxide compound (MgO) and focus on the (B4) Wurtzite phase. This is to find the primary cell constants and energy gap at 0 pressure, which are consistent with previous results. The effect of pressure on the energy gap and the size of the primary cell as well as the dielectric constant were studied. The study also revealed that the (B4) phase can move to the (B2) phase at the pressure of 45.86 GPa and from the h-MgO phase to the (B2) phase at 70 GPa.

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Steering reduction and decomposition of peroxide compounds by interface interactions between MgO thin film and transition-metal support

Cited by 9 publications

References 47 publications

Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony

Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony

Synthesis of Fe₃O₄/Fe₂O₃ nanoparticles modified with peroxidase with incorporated chromium and manganese ions

Study of MgO Under Pressure Structural and Electronic Properties

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Steering reduction and decomposition of peroxide compounds by interface interactions between MgO thin film and transition-metal support

Cited by 9 publications

References 47 publications

Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony

Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony

Synthesis of Fe3O4/Fe2O3 nanoparticles modified with peroxidase with incorporated chromium and manganese ions

Study of MgO Under Pressure Structural and Electronic Properties

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Synthesis of Fe₃O₄/Fe₂O₃ nanoparticles modified with peroxidase with incorporated chromium and manganese ions