Ab initio insight into the electrolysis of water on basal and edge (fullerene C₂₀) surfaces of 4 Å single-walled carbon nanotubes

Abstract

The extreme surface reactivity of 4 Å single-walled carbon nanotubes (SWCNTs) makes for a very promising catalytic material for electrochemical oxygen evolution reactions.

Mechanism of Water Dissociation with an Electric Field and a Graphene Oxide Catalyst in a Bipolar Membrane

“…The height and width ( h 0 and σ i ) of the repulsive Gaussian hills were set to 0.01 au and 0.1 au, respectively, and were added to the potential every τ = 100 δt. This approach has been confirmed to be very successful in simulating rare events and estimating activation free-energy barriers for a variety of interfacial redox reactions in catalysis and energy storage systems. − The collective variable (CV) used for metadynamics depends on the investigated mechanisms (discussed in Results and Discussion; see more details of metadynamics simulations in the Supporting Information).…”

Topological Bismuth (11̅0) Facet for Efficient Oxygen Reduction Cathode in Fuel Cells

“…Proton-exchange membrane (PEM) fuel cells can effectively convert the chemical energy stored in hydrogen fuels into electrical energy, and they are attracting increasing attention due to the contemporary energy crisis. − However, the electrochemical performance of PEM fuel cells is strongly dependent on the catalytic properties of the electrodes employed, especially the activity and selectivity of the cathode catalyzing the oxygen reduction reaction (ORR). − After years of study, metallic platinum (Pt) is recognized as the most promising cathode material, with the lowest ORR overpotential (η = 0.43 V in experiment and 0.4–0.5 V in different theoretical estimations). ,, To replace the costly Pt, other transition metal electrocatalysts (Ni, Cu, Au, and Ag) have also been investigated; however, their larger DFT-derived η values (1.09, 0.88, 0.83, and 0.77 V, respectively) , indicate that none of these metals are comparable to Pt for ORR.…”