Oxidative Etching of S-Vacancy Defective MoS2 Monolayer Upon Reaction with O2

Density Functional ◽

Functional Theory ◽

Mos2 Monolayer ◽

Oxidative Etching

The reactions of O2 with S vacancy sites within a MoS2 monolayer were investigated using Density Functional Theory calculations. We considered the following defects: single S vacancy, double S vacancy,...

First-principles investigation of MoS2 monolayer adsorbed on SiO2 (0001) Surface

Modern Physics Letters B ◽

10.1142/s0217984917502293 ◽

2017 ◽

Vol 31 (25) ◽

pp. 1750229 ◽

Cited By ~ 5

Author(s):

Xiangying Su ◽

Hongling Cui ◽

Weiwei Ju ◽

Yongliang Yong ◽

Xiaohong Li

Keyword(s):

Electronic Structure ◽

Charge Transfer ◽

First Principles ◽

Density Functional ◽

Interlayer Spacing ◽

Covalent Bonds ◽

Functional Theory ◽

Mos2 Monolayer

In this paper, the geometric and electronic structure of MoS2 monolayer (ML) adsorbed on SiO2 (0001) surface were studied by using density functional theory calculations. The calculated interfacial binding energy shows that the MoS2/SiO2 hybrid system is stable. MoS2 ML is bound to the SiO2 surface with a big interlayer spacing and no covalent bonds form at the interface. The study of the density of states and the charge transfer indicates that the interaction between MoS2 ML and the SiO2 substrate is very weak. As a result, the electronic properties of MoS2 ML are almost not affected by the SiO2 substrate. This work will be beneficial to the design of MoS2 ML-based devices where a substrate is needed.

Co-embedded sulfur vacant MoS2 monolayer as a promising catalyst for formaldehyde oxidation: a theoretical evaluation

New Journal of Chemistry ◽

10.1039/d1nj02869c ◽

2021 ◽

Author(s):

Thanadol Jitwatanasirikul ◽

Thanthip Roongcharoen ◽

Chirawat Chitpakdee ◽

Siriporn Jungsuttiwong ◽

Preeyaporn Poldorn ◽

...

Keyword(s):

Catalytic Oxidation ◽

Density Functional ◽

Theoretical Evaluation ◽

Functional Theory ◽

Mos2 Monolayer ◽

The Density Functional Theory ◽

Formaldehyde Oxidation ◽

Complete Catalytic Oxidation

In this work, we theoretically evaluated the complete catalytic oxidation of formaldehyde (HCHO) catalyzed by a Cobalt embedded sulfur vacant MoS2 (Co_Sv-MoS2) monolayer. The density functional theory calculations demonstrate that...

Probing Hydrogen-Bonding Properties of a Negatively Charged MoS2 Monolayer by Powder X-ray Diffraction and Density Functional Theory Calculations

ACS Omega ◽

10.1021/acsomega.9b04161 ◽

2020 ◽

Vol 5 (9) ◽

pp. 4603-4610

Author(s):

Alexander S. Goloveshkin ◽

Natalia D. Lenenko ◽

Alexander A. Korlyukov ◽

Alexandre S. Golub

Keyword(s):

Hydrogen Bonding ◽

Density Functional ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray ◽

Mos2 Monolayer ◽

Bonding Properties

Investigation for Thermoelectric Properties of the MoS2 Monolayer–Graphene Heterostructure: Density Functional Theory Calculations and Electrical Transport Measurements

ACS Omega ◽

10.1021/acsomega.0c04488 ◽

2020 ◽

Author(s):

Sujee Kim ◽

Changhoon Lee ◽

Young Soo Lim ◽

Ji-Hoon Shim

Keyword(s):

Thermoelectric Properties ◽

Electrical Transport ◽

Density Functional ◽

Monolayer Graphene ◽

Functional Theory ◽

Mos2 Monolayer ◽

Transport Measurements

Methane adsorption on strained 1T′-MoS2 monolayer: insights from density functional theory calculations

Materials Research Express ◽

10.1088/2053-1591/ab104d ◽

2019 ◽

Vol 6 (6) ◽

pp. 065512 ◽

Cited By ~ 2

Author(s):

Alexandra B Santos-Putungan ◽

Darwin Barayang Putungan

Keyword(s):

Density Functional ◽

Methane Adsorption ◽

Functional Theory ◽

Mos2 Monolayer

A Joint Study on Juglone Metal Complexes by InfraredÂ Spectroscopy and Density Functional Theory Calculations

10.3390/ecsoc-17-e005 ◽

2013 ◽

Author(s):

Ines Mancini ◽

Andrea Defant ◽

Costantino Tomasi

Keyword(s):

Metal Complexes ◽

Density Functional ◽

Functional Theory ◽

Joint Study

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc20061525 ◽

2006 ◽

Vol 71 (11-12) ◽

pp. 1525-1531 ◽

Cited By ~ 3

Author(s):

Wojciech Grochala

Keyword(s):

Density Functional ◽

Transition Element ◽

Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

npj Computational Materials ◽

10.1038/s41524-021-00517-5 ◽

2021 ◽

Vol 7 (1) ◽

Author(s):

Chih-Chuen Lin ◽

Phani Motamarri ◽

Vikram Gavini

Keyword(s):

Density Functional ◽

Large Scale ◽

System Size ◽

Real Space ◽

Functional Theory ◽

Reduced Order ◽

Separable Approximation ◽

Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.