Two-dimensional Au-1,3,5 triethynylbenzene organometallic lattice: Structure, half-metallicity, and gas sensing

Abstract

On the basis of first-principles calculations, we investigated the structural and electronic properties of the two-dimensional (2D) Au-1,3,5 triethynylbenzene (Au-TEB) framework, which has been recently synthesized by homocoupling reactions in experiments. Featured by the C-Au-C linkage, the 2D Au-TEB network has a kagome lattice by Au atoms and a hexagonal lattice by organic molecules within the same metal-organic framework (MOF), which exhibits intrinsic half-metallicity with one spin channel metallic and the other spin channel fully insulating with a large energy gap of 2.8 eV. Two branches of kagome bands are located near the Fermi level, with each branch including one flat band and two Dirac bands, which originates from the out-of-plane d and d orbitals of Au and may lead to many exotic topological quantum phases. We further studied the adsorption of F atoms, Cl atoms, and small gas molecules including O, CO, NO, and NH on the Au-TEB network, aiming to exploit its potential applications in gas sensors. Detailed analyses on adsorption geometry, energy, molecular orbital interaction, and electronic structure modification suggest the great potential of Au-TEP as a promising alternative for gas sensing. We expect these results to expand the universe of low-dimensional half-metallic MOF structures and shed new light on their practical applications in nanoelectronics/spintronics.

Metallated Graphynes as Efficient Single-Atom Electrocatalysts for Nitric Oxide Reduction to Ammonia

“…Transition metal 1,3,5-triethynylbenzene (TM-TEB), as a special class of metallated graphyne derivatives, has drawn particular interest. − The free-standing TM-TEB systems are assembled with TM atoms and TEB molecules through twofold TM–alkynyl coordination bonds (−CC–TM–CC−), integrating both the superiorities of the single-atom metal centers and graphynes, such as unsaturated metal coordination, (electro)­chemical stability, high electrical conductivity, easy experimental synthesis and separation, fast mass transfer, and effective charge transport. − These outstanding material properties propose the TM-TEB system as a highly attractive candidate for diverse applications, especially in the catalytic field. , Inspired by our previous work that demonstrates the great potential of the TM-TEB systems as NRR electrocatalysts, it is reasonable to expect that TM-TEB may achieve excellent performance in the NORR to NH 3 . Despite these, no one has ever set foot on this virgin land, and further studies are required to develop their potential applications.…”

Metalated Graphyne-Based Networks as Two-Dimensional Materials: Crystallization, Topological Defects, Delocalized Electronic States, and Site-Specific Doping

“…18,23 Recently, alkynyl−metal networks featuring metal−bisacetylide CC−M−CC bonds were proposed as interesting graphyne-based 2D materials due to their intriguing electronic properties. 24,25 DFT suggested that A−bis-acetylide networks are magnetic 2D organic topological insulators with half-metallic character. 24,25 Scanning tunneling spectroscopy (STS) experiments confirmed the covalent nature of CC− Ag−CC bonds, 26 which represents an essential ingredient for the hypothesized 2D organic topological insulators.…”

High sensitivity carbon monoxide detector using iron tetraphenyl porphyrin functionalized reduced graphene oxide

“…Different interaction strengths between analytes and functional species would determine the selective detection as they could preferentially anchor a required target gas. Various functional materials such as conducting polymers, organometallic molecules, metal oxides, and metal nanoparticles have been used to enhance sensing performance by improving sensitivity, recovery time, and specifically selectivity, which has always been a significant drawback for carbon-based gas sensors [29][30][31][32][33][34][35][36]. Porphyrins are aromatic macrocyclic rings consisting of four pyrrole-type rings in a conjugated system.…”