Journal ArticleDOI
Monolayer PC3: A promising material for environmentally toxic nitrogen-containing multi gases.
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TLDR
In this article, a detailed investigation on the potential of the monolayer PC3 compound as a possible sensor material for environmentally toxic nitrogen-containing gases (NCGs), namely NH3, NO, and NO2, was carried out under the frameworks of density functional theory, ab-initio molecular dynamics simulations, and non-equilibrium Green's function approaches.About:
This article is published in Journal of Hazardous Materials.The article was published on 2022-01-15. It has received 15 citations till now. The article focuses on the topics: Monolayer & Physisorption.read more
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Transition metal single-atom supported on PC3 monolayer for highly efficient hydrogen evolution reaction by combined density functional theory and machine learning study
TL;DR: In this article , the intrinsic relationship between catalytic performance and feature parameters was explored by combining density functional theory and machine learning, and it was shown that the first ionization energy, bond length of TM − H and d band center are more correlated with hydrogen adsorption behavior.
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Penta-BeP2 Monolayer: A Superior Sensor for Detecting Toxic Gases in the Air with Excellent Sensitivity, Selectivity, and Reversibility.
TL;DR: In this paper , the authors demonstrate that the penta-BeP2 monolayer is an excellent toxic gas sensor by using first-principles calculations and show that it can chemisorb toxic gas molecules (including CO, NH3, NO, and NO2) with distinct charge transfer.
Journal ArticleDOI
Adsorption and Sensing Properties of Dissolved Gas in Oil on Cr-Doped InN Monolayer: A Density Functional Theory Study
TL;DR: In this paper , three characteristic gases of transformer oil (CO, C2H4, and CH4) were used in conjunction with a Cr-decorated InN monolayer according to first principle calculations.
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Metal-organic frameworks-derived hollow nanotube La2O3-In2O3 heterojunctions for enhanced TEA sensing at low temperature
TL;DR: In this paper , a MOF-derived synthesis method is applied to synthesize the La 2O3-In2O3 heterojunctions, and the uniform hollow La 2 O 3-In 2O 3 nanotube can be obtained after annealing at 450 °C.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
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