Curvature effects regulate the catalytic activity of Co@N-doped carbon nanotubes as bifunctional ORR/OER catalysts.

The advancement of metal-air batteries relies significantly on the development of highly efficient bifunctional catalysts for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). Herein, we investigate the potential application of Co@N-doped carbon nanotubes (Co@NCNTs) as bifunctional catalysts using density functional theory calculations. We explore the stability and electronic properties of Co@NCNTs by analyzing energies, bond lengths, conducting ab initio molecular dynamics simulations, and examining the density of states.

Revealing the Adsorption Behavior of Nitrogen Reduction Reaction on Strained Ti CO by a Spin-Polarized d-band Center Model.

Electrocatalytic reduction of dinitrogen to ammonia has attracted significant research interest. Herein, it reports the boosting performance of electrocatalytic nitrogen reduction on Ti CO MXene with an oxygen vacancy through biaxial tensile strain engineering. Specifically, tensile strain modified electronic structures and formation energy of oxygen vacancy are evaluated.

Establishing an orbital-level understanding of active origins of heteroatom-coordinated single-atom catalysts: The case of N reduction.

Heteroatom-coordinated single-atom catalysts (SACs) supported by porous graphene exhibit high activity in electrochemical reduction reactions. However, the underlying active origins are complex and puzzling, hindering the development of efficient catalysts. Herein, we investigate the active origins of heteroatom-coordinated Fe-XY SACs (X, Y = B, C, N, O, m + n = 4) toward nitrogen reduction reaction (NRR) as a model reaction, through comprehensive analysis of structural, energetic, and electronic parameters.

Development of rechargeable high-energy hybrid zinc-iodine aqueous batteries exploiting reversible chlorine-based redox reaction.

The chlorine-based redox reaction (ClRR) could be exploited to produce secondary high-energy aqueous batteries. However, efficient and reversible ClRR is challenging, and it is affected by parasitic reactions such as Cl gas evolution and electrolyte decomposition. Here, to circumvent these issues, we use iodine as positive electrode active material in a battery system comprising a Zn metal negative electrode and a concentrated (e.

Manipulating Electric Double Layer Adsorption for Stable Solid-Electrolyte Interphase in 2.3 Ah Zn-Pouch Cells.

Constructing a reliable solid-electrolyte interphase (SEI) is imperative for enabling highly reversible zinc metal (Zn ) electrodes. Contrary to conventional "bulk solvation" mechanism, we found the SEI structure is dominated by electric double layer (EDL) adsorption. We manipulate the EDL adsorption and Zn solvation with ether additives (i.

S-functionalized 2D VB as a promising anode material for rechargeable lithium ion batteries.

The development of novel high specific capacity anode materials is urgently needed for rechargeable metal ion batteries. Herein, S-functionalized VB as the electrode material for Li/Na/K ion batteries are comprehensively investigated using first-principles calculations. Specifically, VBS was verified with good electrical conductivity via band structure and density of states calculations.