The electronic properties and catalytic activity of precious-metals adsorbed silicene for hydrogen evolution reaction and oxygen evolution reaction

Li, Wenzhong; Li, Mingyang; Gong, Lei; Zhang, Meng-Long; Cao, Chao; He, Yao

doi:10.1016/j.apsusc.2021.150041

Cited by 37 publications

(26 citation statements)

References 62 publications

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“…Our previous studies have found that PM-adsorbed silicenes at the H-site are the most stable. 57 Hence, in this paper, we doped two NM atoms (as shown in Figure 1 ) in the PM-adsorbed silicene to study its stability and electronic properties. It can be seen in Table 1 that NM doping can effectively improve the stability of PM-adsorbed silicene.…”

Section: Resultsmentioning

confidence: 99%

“…The calculation formulas involved in this paper are as follows Equations 7 – 9 are the calculated equations of binding energy for NM-doped systems ( E b ), 75 adsorption energy for the HER intermediate ( E ads-*H ), 57 , 75 , 76 and adsorption free energy for the reaction intermediates (Δ G ), 5 respectively, where E Si–(NM)2 , E PM , E Si–(NM)2–PM , E H 2 , and E *H are the total energies of NM-doped silicene, single PM atom, Si–(NM)2–PM-doped systems, H 2 , and *H, respectively. Moreover, Δ E , Δ E ZPE , T , and Δ S are the reaction intermediates’ chemisorption energy, reaction zero-point energy, environment temperature, and entropy changes between the adsorbed and the gas phase, respectively.…”

Section: Methods and Computational Detailsmentioning

confidence: 99%

“… 55 Meanwhile, silicene-supported Pt was used for the CO oxidation reaction, 56 while Ru-, Rh-, and Ir-adsorbed silicene has strong stability and excellent HER properties. 57 In addition, nonmetal (NM) doping can also modulate the electronic properties of silicene to give it a high chemical activity. For example, B-doped silicene nanoribbons can be changed from a semiconductor to metal, resulting in enhanced conductivity.…”

Section: Introductionmentioning

confidence: 99%

“…In previous studies, we have investigated the stability and electronic properties of PM-adsorbed silicene and confirmed that PMs adsorbed on the silicene surface at the H-site are the most stable and exhibit a good water splitting activity. 57 Therefore, in this paper, the theoretical approach of first principles was applied to study the stability, electronic properties, and water splitting activity of PM (PM = Ru, Rh, Pd, Ag, Os, Ir, Pt, Au)-adsorbed silicenes by doping them with two NMs (NM = C, N, O, P, S, Se) atoms, labeled Si–(NM)2–PM (see Figure 1 ). By comparing the binding energies of 48 NM-doped systems, it can be found that NM doping can effectively improve the stability of PM-adsorbed silicene.…”

Section: Introductionmentioning

confidence: 99%

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Electronic Properties and Electrocatalytic Water Splitting Activity for Precious-Metal-Adsorbed Silicene with Nonmetal Doping

Mao

et al. 2022

ACS Omega

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Since nonmetal (NM)-doped two-dimensional (2D) materials can effectively modulate their physical properties and chemical activities, they have received a lot of attention from researchers. Therefore, the stability, electronic properties, and electrocatalytic water splitting activity of precious-metal (PM)-adsorbed silicene doped with two NM atoms are investigated based on density functional theory (DFT) in this paper. The results show that NM doping can effectively improve the stability of PM-adsorbed silicene and exhibit rich electronic properties. Meanwhile, by comparing the free energies of the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) intermediates of 15 more stable NM-doped systems, it can be concluded that the electrocatalytic water splitting activity of the NM-doped systems is more influenced by the temperature. Moreover, the Si–S2–Ir-doped system exhibits good HER performance when the temperature is 300 K, while the Si–N2–Pt-doped system shows excellent OER activity. Our theoretical study shows that NM doping can effectively promote the stability and electrocatalytic water splitting of PM-adsorbed silicene, which can help in the application of silicene in electrocatalytic water splitting.

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Section: Resultsmentioning

confidence: 99%

Section: Methods and Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Electronic Properties and Electrocatalytic Water Splitting Activity for Precious-Metal-Adsorbed Silicene with Nonmetal Doping

Mao

et al. 2022

ACS Omega

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“…As an alternative way, researchers recently focused on 2D-silicene materials with impurities of B-N dopants [14], or by using Al-P doping [15], their physical properties [16,17,18] indicating the potential of silicene in different fields. Similar to B and N doping in graphene [19], good dopants for silicene are Aluminium (Al) and Phosphorous (P).…”

Section: Introductionmentioning

confidence: 99%

Interaction effects in a two-dimensional AlSi$_6$P nanosheet: A first-principles study on the electronic, mechanical, thermal, and optical properties

Abdullah¹,

Rashid²,

Manolescu³

et al. 2021

Preprint

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Physical quilities such as electronic, mechanical, thermal, and optical properties of Al and P codoped silicene forming AlSi 6 P nanosheets are investigated by first-principle calculations within density functional theory. A particular attention of this study is paid to the interaction effect between the Al and P atoms in the buckled silicene structure. We infer that the interaction type is attractive and it leads to an asymmetry in the density of states opening up a band gap. In contrast to BN-codoped silicene, the buckling in the Al-P codoped silicene is not much influenced by the dopants as the bond lengths of Si-P and Al-P are very similar to the Si-Si bond lengths. On the other hand, the longer bond length of Si-Al decreases the stiffness and thus induces fractures at smaller values of applied strain in AlSi 6 P. The elastic and nonelastic regions of the stress-strain curve of AlSi 6 P depend on the placement of the Al and P atoms. The finite band gap caused by the Al-P dopant leads to enhancement of the Seebeck coefficient and the figure of merit, and induces a redshift of peaks in the dielectric response, and the optical conductivity. Finally, properties of the real and imaginary parts of the dielectric function, the excitation spectra, the refractive index, and the optical response of AlSi 6 P are reported.

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Emerging Graphene Derivatives and Analogues for Efficient Energy Electrocatalysis

Wang

Tang

Chang-xin

et al. 2022

Adv Funct Materials

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The demand for highly efficient conversion and storage of renewable energy sources calls for advanced electrocatalytic technologies. 2D graphene has long been investigated as a versatile material platform with flexible structure and tunable surface properties for the design of efficient electrocatalysts. In recent years, new types of graphene derivatives and analogues keep emerging and showing great potential for highly active and selective electrocatalytic applications. In this review, recent progresses on emerging graphene derivatives and analogues for electrocatalysis are summarized. This review starts from the introduction of the material requirements for efficient electrocatalysis and the advantages of 2D graphene derivatives and analogues. Then new advances on graphene derivatives for electrocatalysis are introduced, including twisted graphene superlattices, molecular‐level single‐atom catalysts, and graphene‐supported dual‐atom catalysts or atomic clusters. The next section deals with the emerging research directions of graphene analogues for electrocatalysis, including 2D metal‐free materials, metallenes, 2D transition metal borides (MBenes), and new design strategies of them. Finally, an overview on the development status of this field is provided, and perspectives on the future development of efficient electrocatalytic technologies based on 2D materials are proposed.

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The electronic properties and catalytic activity of precious-metals adsorbed silicene for hydrogen evolution reaction and oxygen evolution reaction

Cited by 37 publications

References 62 publications

Electronic Properties and Electrocatalytic Water Splitting Activity for Precious-Metal-Adsorbed Silicene with Nonmetal Doping

Electronic Properties and Electrocatalytic Water Splitting Activity for Precious-Metal-Adsorbed Silicene with Nonmetal Doping

Interaction effects in a two-dimensional AlSi$_6$P nanosheet: A first-principles study on the electronic, mechanical, thermal, and optical properties

Emerging Graphene Derivatives and Analogues for Efficient Energy Electrocatalysis

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