The generalization of the Local Density Approximation (LDA) method for the systems with strong Coulomb correlations is presented which gives a correct description of the Mott insulators. The LDA+U method is based on the model hamiltonian approach and allows to take into account the non-sphericity of the Coulomb and exchange interactions. parameters. Orbital-dependent LDA+U potential gives correct orbital polarization and corresponding Jahn-Teller distortion. To calculate the spectra of the strongly correlated systems the impurity Anderson model should be solved with a many-electron trial wave function. All parameters of the many-electron hamiltonian are taken from LDA+U calculations. The method was applied to NiO and has shown good agreement with experimental photoemission spectra and with the oxygen Kα X-ray emission spectrum.

http://absimage.aps.org/image/MAR06/MWS_MAR06-2005-007233.pdf

First-principles calculations of electronic structure and spectra of strongly correlated systems: the LDA+U method

Surface-supported isolated atoms in single-atom catalysts (SACs) are usually stabilized by diverse defects. The fabrication of high-metal-loading and thermally stable SACs remains a formidable challenge due to the difficulty of creating high densities of underpinning stable defects. Here we report that isolated Pt atoms can be stabilized through a strong covalent metal-support interaction (CMSI) that is not associated with support defects, yielding a high-loading and thermally stable SAC by trapping either the already deposited Pt atoms or the PtO2 units vaporized from nanoparticles during high-temperature calcination. Experimental and computational modeling studies reveal that iron oxide reducibility is crucial to anchor isolated Pt atoms. The resulting high concentrations of single atoms enable specific activities far exceeding those of conventional nanoparticle catalysts. This non defect-stabilization strategy can be extended to non-reducible supports by simply doping with iron oxide, thus paving a new way for constructing high-loading SACs for diverse industrially important catalytic reactions.

Non defect-stabilized thermally stable single-atom catalyst

Carbon-based materials are widely employed as metal-free catalysts or supports in catalysis, energy, and ecological applications because of their interesting properties. Generally, their high surfa...

Carbon-Based Single-Atom Catalysts for Advanced Applications

Research into layered transition metal dichalcogenides (TMDCs), most notably those of molybdenum and tungsten disulfides, has become extensive, involving fields as diverse as optoelectronics, spintronics, energy storage, lubrication, and catalysis. The modification of TMDCs by transition metal doping can improve their performance in such applications and hence extend their potential for technological applications. This review concerns the synthetic strategies that have been used to incorporate transition metals into TMDCs and the applications of the resultant materials and relevant computational studies on the predicted properties of the doped materials.

http://pubsdc3.acs.org/doi/pdfplus/10.1021/acs.chemmater.6b00430

Synthesis, Properties, and Applications of Transition Metal-Doped Layered Transition Metal Dichalcogenides

Nanosheet supported single-atom catalysts (SACs) can make full use of metal atoms and yet entail high selectivity and activity, and bifunctional catalysts can enable higher performance while lowering the cost than two separate unifunctional catalysts. Supported single-atom bifunctional catalysts are therefore of great economic interest and scientific importance. Here, on the basis of first-principles computations, we report a design of the first single-atom bifunctional eletrocatalyst, namely, isolated nickel atom supported on β12 boron monolayer (Ni1/β12-BM), to achieve overall water splitting. This nanosheet supported SAC exhibits remarkable electrocatalytic performance with the computed overpotential for oxygen/hydrogen evolution reaction being just 0.40/0.06 V. The ab initio molecular dynamics simulation shows that the SAC can survive up to 800 K elevated temperature, while enacting a high energy barrier of 1.68 eV to prevent isolated Ni atoms from clustering. A viable experimental route for the synth...

Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting

Graphyne as a promising substrate for the noble-metal single-atom catalysts

Formaldehyde molecule adsorption on the doped monolayer MoS2: A first-principles study

First-principles calculations have been carried out to investigate the possibility of B-, N-, Si-, and S-doped black phosphorus carbide monolayers (B-, N-, Si-, and S-bPCs) as efficient gas sensors to detect and eliminate toxic gas molecules such as NO2 and NH3. The influence of O2 and H2O has also been considered. It is found that O2, H2O, NO2, and NH3 are all physisorbed on N- and S-bPCs. Nevertheless, the moderate adsorption energy and large charge transfer of NO2 on N-bPC indicate that N-bPC is more suitable to detect NO2. The chemisorption is observed when NO2 and NH3 are adsorbed on B-bPC, and O2, NO2, and NH3 on Si-bPC, by which highly enhanced sensitivity toward these molecules can be realized. Due to the strong adsorption, B- and Si-bPCs can be used to detect and filter NO2 and NH3 at different working temperatures. The work function has been calculated to further interpret the adsorption mechanism. It increases with B and Si dopants and decreases with N and S dopants. The adsorption of molecules leads to different variations of the work function, which is correlated with the direction of charge transfer. Our theoretical investigations help us better understand the mechanism of bPC as a NO2 and NH3 gas sensor and provide a facile method to broaden its application in industrial, medical, and environmental monitoring.

A first-principles study of doped black phosphorus carbide monolayers as NO2 and NH3 sensors

The elastic and thermoelectric properties of Ca5Al2Sb6 under pressure are studied using ab initio calculation and semiclassical Boltzmann theory. The calculated elastic constants and minimum thermal conductivity indicate that Ca5Al2Sb6 exhibits an anisotropic structure and high thermoelectric performance. The size of the band gap shows a nonlinear change with increasing pressure. Based on the electronic structure, the calculated thermoelectric parameters show that the Seebeck coefficient has no obvious change under pressure, whereas the electrical conductivity improves with increasing pressure. Therefore, the power factor increases at an appropriate pressure of P = 2.6 GPa. P-type doping of Ca5Al2Sb6 may achieve better thermoelectric performance than n-type doping, in agreement with experiment. The anisotropic thermoelectric properties of Ca5Al2Sb6 indicate that the thermoelectric performance along the z-direction is superior to other directions. This is attributed to the combination of the large dispersi...

The elastic and thermoelectric properties of the Zintl compound Ca5Al2Sb6 under high pressure

Effect of atom adsorption on the electronic, magnetic, and optical properties of the GeP monolayer: A first-principle study

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