Alkali and transition metal atom-functionalized germanene for hydrogen storage: A DFT investigation

Sosa, Akari Narayama; Santiago, Francisco; Miranda, Álvaro; Trejo, Alejandro; Salazar, Fernando; Pérez, Luis A.; Cruz‐Irisson, M.

doi:10.1016/j.ijhydene.2020.04.129

Cited by 74 publications

(10 citation statements)

References 97 publications

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“…Our calculated binding energy of the Li(Au) atom is −2.51 (−2.13) eV and −2.55 (−2.11) eV for silicene and germanene, respectively. Li and Au binding values are in good agreement with previous studies[44][45][46][47][48][49].…”

supporting

confidence: 91%

Quantum Simulation of the Silicene and Germanene for Sensing and Sequencing of DNA/RNA Nucleobases

Gürel

Salmankurt

2021

Biosensors

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Over the last decade, we have been witnessing the rise of two-dimensional (2D) materials. Several 2D materials with outstanding properties have been theoretically predicted and experimentally synthesized. 2D materials are good candidates for sensing and detecting various biomolecules because of their extraordinary properties, such as a high surface-to-volume ratio. Silicene and germanene are the monolayer honeycomb structures of silicon and germanium, respectively. Quantum simulations have been very effective in understanding the interaction mechanism of 2D materials and biomolecules and may play an important role in the development of effective and reliable biosensors. This article focuses on understanding the interaction of DNA/RNA nucleobases with silicene and germanane monolayers and obtaining the possibility of using silicene and germanane monolayers as a biosensor for DNA/RNA nucleobases’ sequencing using the first principle of Density Functional Theory (DFT) calculations with van der Waals (vdW) correction and nonequilibrium Green’s function method. Guanine (G), Cytosine (C), Adenine (A), Thymine (T), and Uracil (U) were examined as the analytes. The strength of adsorption between the DNA/RNA nucleobases and silicene and germanane is G > C > A > T > U. Moreover, our recent work on the investigation of Au- and Li-decorated silicene and germanane for detection of DNA/RNA nucleobases is presented. Our results show that it is possible to get remarkable changes in transmittance due to the adsorption of nucleobases, especially for G, A, and C. These results indicate that silicene and germanene are both good candidates for the applications in fast sequencing devices for DNA/RNA nucleobases. Additionally, our present results have the potential to give insight into experimental studies and can be valuable for advancements in biosensing and nanobiotechnology.

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supporting

confidence: 91%

Quantum Simulation of the Silicene and Germanene for Sensing and Sequencing of DNA/RNA Nucleobases

Gürel

Salmankurt

2021

Biosensors

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“…Although Au decorated germanene system could assimilated maximum 6 H 2 molecules with 0.1 to 0.2 eV/H 2 binding energy. [ 27 ] Qiu et al have performed experimental studies with STM as well as DFT on silicene Ag (111). Perfectly ordered adsorption occurred when 7 H atoms were taken on 3×3 supercell of pristine silicene.…”

Section: Introductionmentioning

confidence: 99%

Ti atom doped single vacancy silicene for hydrogen energy storage: DFT study

Kalwar

Zong

Ahmed

et al. 2021

J Chinese Chemical Soc

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Hydrogen adsorption on titanium (Ti) atom-doped single vacancy silicene (SV-SL) is investigated through first principles density functional theory (DFT) study. Strong hybridization of d-orbitals of Ti atom to p-orbitals of Si atoms results in a tight bond to the silicene sheet with energy of À6.48 eV and keeps away from metal clustering. Maximum 8 H 2 molecules firmly bind to Ti atomdoped SV-SL sheet with an adsorption energy ranging from À0.481 to À0.201 eV per H 2 molecule and hydrogen storage capacity (HSC) of 6.3 wt%.Double-side H 2 adsorptions on hollow sites of Ti atom-doped SV-SL sheet are verified by structural and electronic properties. The partial density of states (PDOS) analysis shows the kubas interaction mainly caused the molecular H 2 adsorption. Further, the absence of spin-up and spin-down channels in electronic band structures of nH 2 molecule adsorption to Ti atom-doped SV-SL systems indicates its nonmagnetic nature. Conclusively, this study reveals that the Ti atom-doped SV-SL can be a promising candidate for hydrogen storage applications.

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“…291 In addition to the potential for use as battery electrode materials, theoretical calculations show that the energy storage potential of Ge-based 2D materials is also expected to be expanded to supercapacitors and hydrogen storage. 237,[509][510][511][512][513] Thus, Ge based 2D materials are important candidates in the field of high performance electrochemical energy storage devices.…”

Section: Experimental Energy Storage Performancementioning

confidence: 99%

Germanium‐based monoelemental and binary two‐dimensional materials: Theoretical and experimental investigations and promising applications

Zhao

Feng

2022

InfoMat

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Two-dimensional (2D) materials based on group IVA elements have attracted extensive attention owing to their rich chemical structures and novel properties. This comprehensive review focuses on the phases of Ge monoelemental and binary 2D materials including germanene and its derivatives, Ge-IVA binary compounds, Ge-VA binary compounds, and Ge-VIA binary compounds.The latest progress in predictive modeling, fabrication, and fundamental and physical property modulation of their stable 2D configurations are presented.Accordingly, various interesting applications of these Ge-based 2D materials are discussed, particularly field effect transistors, photodetectors, optical devices, catalysts, energy storage devices, solar cells, thermoelectric devices, sensors, biomedical materials, and spintronic devices. Finally, this review concludes with a few perspectives and an outlook for quickly expanding the application scope Ge-based 2D materials based on recent developments.

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Alkali and transition metal atom-functionalized germanene for hydrogen storage: A DFT investigation

Cited by 74 publications

References 97 publications

Quantum Simulation of the Silicene and Germanene for Sensing and Sequencing of DNA/RNA Nucleobases

Quantum Simulation of the Silicene and Germanene for Sensing and Sequencing of DNA/RNA Nucleobases

Ti atom doped single vacancy silicene for hydrogen energy storage: DFT study

Germanium‐based monoelemental and binary two‐dimensional materials: Theoretical and experimental investigations and promising applications

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