Theoretical inspection of Ni/α-SiX (X=N, P, As, Sb, Bi) Single-Atom catalyst: Ultra-high performance for hydrogen evolution reaction

Chodvadiya, Darshil; Jha, Prafulla K.; Chakraborty, Brahmananda

doi:10.1016/j.ijhydene.2022.02.159

Cited by 32 publications

(19 citation statements)

References 41 publications

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“…From the band structure plot (see Figure a,e), we clearly observed indirect band gaps of 1.75 and 1.50 eV for the α-SiN and α-SiP monolayers, respectively. Here, the calculated bond lengths and bond angles, together with the band gaps ( E G ) of the α-SiN and α-SiP monolayers, respectively, are in good accordance with previously reported DFT studies ,, as shown in Section 1 (see Table S1) of Supporting Information.…”

Section: Resultssupporting

confidence: 90%

Two-Dimensional α-SiX (X = N, P) Monolayers as Efficient Anode Material for Li-Ion Batteries: A First-Principles Study

Patel

Chodvadiya

et al. 2023

ACS Appl. Nano Mater.

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Density functional theory simulations were performed to investigate the structural, electronic, and electrochemical properties of the two-dimensional α-SiX (X = N, P) monolayers as anode material in Li-ion batteries (LIBs). Our result indicates that α-SiX monolayers have excellent mechanical, dynamical, and thermal stability. The obtained adsorption energy values suggest that the Li atom adsorption over α-SiX is a favorable process. According to the Löwdin charge transfer and partial density of states analysis, charge transfer takes place from Li atom to α-SiX monolayers. From the band structure plots, we observed that after the adsorption of a single Li atom, the α-SiX monolayers are converted into a metallic state from the semiconductor state and remain in the metallic state for the different adsorption concentrations of Li atoms, which is essential to facilitate the diffusion of stored electrons. The calculated specific storage capacity is 956.16 and 733.66 mA h g–1 for α-SiN and α-SiP monolayers, respectively, which is remarkably higher than that of the conventional anode materials (such as graphite and TiO2). Ab initio molecular dynamics simulations confirm the room-temperature stability of the α-SiX monolayers at the maximum loading of Li atoms. The lower diffusion energy barriers of 0.30 eV (for α-SiN monolayers) and 0.16 eV (for α-SiP monolayers) ensure good diffusivity of ions over monolayers. The calculated open-circuit voltage is also favorable for battery applications. The aforementioned findings suggest that the α-SiX monolayers could be beneficial and compelling host anode material for high-performance LIBs.

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Section: Resultssupporting

confidence: 90%

Two-Dimensional α-SiX (X = N, P) Monolayers as Efficient Anode Material for Li-Ion Batteries: A First-Principles Study

Patel

Chodvadiya

et al. 2023

ACS Appl. Nano Mater.

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“…From the volcano plot (eq ), we can clearly conclude that the HER activity of 6% strained 2D AgCaAs is close to that of Pt, Pd, Ir, h-B 2 O, and Ni/α-SiN and better than that of Ni, W, Mo(110), Mo(100), Co, Re, Nb, C-doped o-B 2 N 2 , and P-doped 2D α-CN ,,,,, (see Figure ). We therefore believe that the present study makes better sense of the fact that the non-trivial topology is correlated with the surface reactivity.…”

Section: Resultsmentioning

confidence: 73%

Evidence of Topological Phase Transition with Excellent Catalytic Activity in the AgCaAs Heusler Alloy: A First-Principles Investigation

Dhori,

Chodvadiya,

Jha

2023

J. Phys. Chem. C

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Topological insulators are centered on the objective that a spin-locked surface state exhibits exceptional spin transport properties with an insulating bulk. In the present work, we predict biaxial strain-induced topological phase transition in the noncentrosymmetric compound AgCaAs, using first-principles calculations. Under ambient conditions, bulk AgCaAs exhibits a trivial nature with an insulating gap; however, on applying biaxial strain the system exhibits Dirac semimetallic behavior, indicating toward topological phase transition. At a 2% biaxial strain, a non-trivial topological phase emerges, which is verified by the orbital inversion across the Fermi level with a massless Dirac cone along the surfaces. Furthermore, by confining the bulk system in one dimension, we obtained a 2D AgCaAs (1T-MoS 2 type) system. The low-dimensional phase exhibits a trivial nature having a 0.48 eV energy gap. Under a moderate tensile strain, the system undergoes a topological phase transition with a 26.2 meV non-trivial energy gap. Such spin−orbit coupling-induced topological phase transition is further confirmed by computing and analyzing the 2 invariants, surface states, slab band structure, and evolution of Wannier charge centers. In terms of energy application, 2D AgCaAs exhibits excellent catalytic activity toward hydrogen evolution reactions. Investigating the catalytic properties of 2D AgCaAs in their non-trivial state has become a pathway for topological quantum catalysis. The Gibbs free energy for 2D AgCaAs was found to be −0.13 eV and suggests an opportunity for experimentalists to develop a catalyst for energy applications. Our findings deliver new insights into next-generation nano-electronics and better catalysts.

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“…The E bin is calculated from the following formula: E bin = E (Cu( ii )–salen complex + MWW) − E (Cu( ii )–salen complex) − E (MWW)where E (Cu( ii )–salen complex + MWW), E (Cu( ii )–salen complex) and E (MWW) are the total energy of MWW zeolite encapsulated Cu( ii )–salen complex, Cu( ii )–salen complex and MWW zeolite, respectively. 83 In general, the negative value of calculated E bin indicates the significant interaction of Cu( ii )–salen complex with MWW zeolite and positive value of E bin indicates very poor interaction (not possible) of Cu( ii )–salen complex with MWW zeolite. In present study, the calculated E bin (using eqn (1)) is −4.75 eV which ensures good interaction between Cu( ii )–salen complex and MWW zeolite.…”

Section: Theoretical Studies and Resultsmentioning

confidence: 99%

DFT stimulation and experimental insights of chiral Cu(ii)–salen scaffold within the pocket of MWW-zeolite and its catalytic study

Lakhani

Chodvadiya

Jha

et al. 2023

Phys. Chem. Chem. Phys.

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Theoretical inspection of Ni/α-SiX (X=N, P, As, Sb, Bi) Single-Atom catalyst: Ultra-high performance for hydrogen evolution reaction

Cited by 32 publications

References 41 publications

Two-Dimensional α-SiX (X = N, P) Monolayers as Efficient Anode Material for Li-Ion Batteries: A First-Principles Study

Two-Dimensional α-SiX (X = N, P) Monolayers as Efficient Anode Material for Li-Ion Batteries: A First-Principles Study

Evidence of Topological Phase Transition with Excellent Catalytic Activity in the AgCaAs Heusler Alloy: A First-Principles Investigation

DFT stimulation and experimental insights of chiral Cu(ii)–salen scaffold within the pocket of MWW-zeolite and its catalytic study

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