Adsorption behavior of CO, CO2, H2, H2O, NO, and O2 on pristine and defective 2D monolayer ferromagnetic Fe3GeTe2

Monolayer Fe3GeX2 (X = S, Se, and Te) as Highly Efficient Electrocatalysts for Lithium–Sulfur Batteries

“…Our calculations showed that similar to Fe 3 GeTe 2 , 31,32 both Fe 3 GeS 2 and Fe 3 GeSe 2 monolayers prefer a ferromagnetic (FM) ordering. The magnetic moment of Fe 3 GeTe 2 (2.082 μB/Fe) differs slightly from the reported values (1.78 μB/Fe and 1.53 μB/Fe), 45,46 which can be attributed to the different exchange−correlation functionals adopted in the literature studies and our calculations.…”

“…The lattice constants from our calculations are 3.911 (Fe 3 GeS 2 ), 3.963 (Fe 3 GeSe 2 ), and 4.026 Å (Fe 3 GeTe 2 ), respectively, which agree well with those reported in previous works. 33,45,46 The thicknesses measured from the vertical distance between the outmost X atoms are 4.49 (S), 4.76 (Se), and 5.12 Å (Te), respectively. Electron spin polarization was found in all the Fe 3 GeX 2 monolayers where the magnetic moments are dominantly contributed by the Fe atoms.…”

Abundant Active Sites on the Basal Plane and Edges of Layered van der Waals Fe3GeTe2 for Highly Efficient Hydrogen Evolution

“…FGT has a hexagonal crystal symmetry with space group P 6 3 / mmc , consisting of a “Fe 3 Ge” substructure sandwiched between two layers of Te atoms, which are weakly bonded by vdW forces as seen in Figure e. , Very recently, FGT was suggested as a potential electrocatalyst candidate for the oxygen-evolution reaction (OER) and other gas adsorption reactions (CO, NO, etc. ). , However, no theoretical or experimental work has proposed FGT as an active material for HER to the best of our knowledge. Herein, we report on the experimental and theoretical investigations of the HER activity of FGT for the first time.…”

“…30,31 Very recently, FGT was suggested as a potential electrocatalyst candidate for the oxygen-evolution reaction (OER) and other gas adsorption reactions (CO, NO, etc.). 20,32 However, no theoretical or experimental work has proposed FGT as an active material for HER to the best of our knowledge. Herein, we report on the experimental and theoretical investigations of the HER activity of FGT for the first time.…”

Tunable magnetocrystalline anisotropy of two-dimensional Fe3GeTe2 with adsorbed 5d-transition metal

“…13,14 In addition to the aforementioned strengths, it is necessary to explore effective ways to realize tunable MCA in FGT layers. Currently, controllable magnetism at the nanoscale can be achieved through different strategies, such as external electric field, [15][16][17][18][19] defect engineering, [20][21][22][23] atom adsorption, [24][25][26][27] and strain engineering. [28][29][30][31] Strain engineering has been shown to be an effective approach to tune the magnetic properties of nanomaterials by substrate lattice mismatching.…”