Centered Honeycomb NiSe₂ Nanoribbons: Structure and Electronic Properties

Abstract

Quasi one-dimensional nanoribbons are excellent candidates for nanoelectronics and as electrocatalysts in hydrogen evolution reactions, therefore here we investigate by means of density functional theory the structure and electronic properties of a new kind of 1D ribbons, namely: centered honeycomb NiSe 2 nanoribbons. Depending on the crystallography and atomic composition of the edges, these ribbons can belong to one of six (two) zigzag (armchair) families. In the zigzag families, after edge reconstruction, all the bare ribbons are metallic. The influence of edge hydrogen passivation produces band gaps in two of the six

Selenium‐Enriched Nickel Selenide Nanosheets as a Robust Electrocatalyst for Hydrogen Generation

“…It has been utilized as an efficient electrocatalyst as aP t-free counter electrode of dye-sensitized solar cells [15] and as an energy storage material. [16] Admittedly,i ts potential utilization as aH ER catalyst has also been studied, [13] and NiSe 2 catalysts were found to perform remarkably well in the HER in acidic electrolytes and demonstrated impressive stability.P reviously,t he reduced, coordinated surface cations (Ni 2+ ,C o 2+ , and Fe 2+ ), bearing certain similarities to the active centers of hydrogenases,h ave been suggested to be the active sites of these pyrite electrocatalysts.…”

“…It has been utilized as an efficient electrocatalyst as aP t-free counter electrode of dye-sensitized solar cells [15] and as an energy storage material. [16] Admittedly,i ts potential utilization as aH ER catalyst has also been studied, [13] and NiSe 2 catalysts were found to perform remarkably well in the HER in acidic electrolytes and demonstrated impressive stability.P reviously,t he reduced, coordinated surface cations (Ni 2+ ,C o 2+ , and Fe 2+ ), bearing certain similarities to the active centers of hydrogenases,h ave been suggested to be the active sites of these pyrite electrocatalysts. [10a,b] Unfortunately,uptonow,no direct evidence has been described to support the hypothesis that these sites are responsible for the high catalytic HER activity of NiSe 2 catalysts.This information is prerequisite for further catalyst optimization, and the mechanism responsible for the high HER catalytic activity of NiSe 2 also needs to be explored.…”

MXene nanoribbons

“…7,9 For example, armchair graphene nanoribbons have a sizable bandgap while 2D graphene is a semimetal. 23 Our results suggests that the MXene nanoribbons are still metallic like their 2D counterparts.…”

Selenium‐Enriched Nickel Selenide Nanosheets as a Robust Electrocatalyst for Hydrogen Generation

“…[9] As ar esult, other inexpensive TMDs,s uch as various pyritestructured TMDs (MX 2 ;M= Fe,Co, or Ni and X = SorSe), that are found in minerals or sedimentary deposits [10] have emerged as earth-abundant electrocatalysts with high catalytic activity towards the HER. [16] Admittedly,i ts potential utilization as aH ER catalyst has also been studied, [13] and NiSe 2 catalysts were found to perform remarkably well in the HER in acidic electrolytes and demonstrated impressive stability.P reviously,t he reduced, coordinated surface cations (Ni 2+ ,C o 2+ , and Fe 2+ ), bearing certain similarities to the active centers of hydrogenases,h ave been suggested to be the active sites of these pyrite electrocatalysts. [14] Them etallicity of NiSe 2 makes it use in energy-conversion applications appealing.…”