233,857 Hits in 7.4 sec

Few-Layer C2N: A Promising Metal-free Photocatalyst for Water Splitting [article]

Ruiqi Zhang, Jinlong Yang
2015 arXiv   pre-print
We find that few-layer C2N have a direct bandgap and the direct bandgap of the system can vary from 2.47 eV for monolayer to 1.84 eV for a five-layer.  ...  On basis of the density functional theory calculations, we investigate electronic properties of monolayer and multilayer C2N.  ...  First, we found the monolayer C2N with a direct band gap of ~2.47 eV at the Γ points based on our calculations.  ... 
arXiv:1505.02768v2 fatcat:athpmo7jxnetto3ebcd5kmmn4a

Directional Design of Materials Based on the Pareto Optimization: Application to Two-Dimensional Thermoelectric SnSe [article]

Shenshen Yan, Zhibin Gao, Yang Long, Jie Ren
2017 arXiv   pre-print
As a demonstration, we apply the method to the thermoelectric design of 2D SnSe materials and identify several novel structures with lower free energy and better thermoelectric performance than the experimental  ...  Increasing the efficiency of directional design of functional materials is a challenging work in theory, whose performance and stability are determined by different factors entangled with each other complicatedly  ...  The multi-objective method has the ability to predict novel structures with not only lower free energy, but also at the same time, higher Seebeck coefficient.  ... 
arXiv:1710.05072v1 fatcat:ofqikgdajfhdpltmhh3cm3jp3a

Exploring single atom catalysts of transition-metal doped phosphorus carbide monolayer for HER: A first-principles study

Dachang Chen, Zhiwen Chen, Xiaoxing Zhang, Zhuole Lu, Song Xiao, Beibei Xiao, Chandra Veer Singh
2020 Journal of Energy Chemistry  
Considering novel advantages of two-dimensional materials and high catalytic activity of atomic transition metal, in this study, using density functional theory calculation, the HER on single transitionmetal  ...  The results show that Ir-αPC with high physical and thermal stability has the most optimal value of Gibbs free adsorption energy for H atom.  ...  Fig. 7 . 7 The adsorption free energy on Ir-phosphorous carbide monolayer with different direction of strain, (a) the two direction of strain; (b) the adsorption free energy versus different direction  ... 
doi:10.1016/j.jechem.2020.03.061 fatcat:ppuicf5gqzbitfhyldw54iyqci

Theoretical realization of Mo 2 P; a novel stable 2D material with superionic conductivity and attractive optical properties

Bohayra Mortazavi, Masoud Shahrokhi, Meysam Makaremi, Timon Rabczuk
2017 Applied Materials Today  
Our calculations confirm that the novel 2D structure is dynamically stable and can withstand at high temperatures including 1000 K.  ...  We conducted extensive density functional theory calculations to explore the crystal structure, dynamical stability, mechanical response, electronic structure and optical properties.  ...  To further explore the dynamical stability of the Mo 2 P single-layer, the phonon dispersion along the high symmetry Γ-M-K-Γ directions were calculated, and depicted in Fig. 2a in which there exist no  ... 
doi:10.1016/j.apmt.2017.08.012 fatcat:lg3mfriuj5htnoairjisty53de

Subband structure and effective mass of relaxed and strained Ge (110) PMOSFETs

Bing-Fong Hsieh, Shu-Tong Chang
2011 Solid-State Electronics  
Mobility results were in good agreement with the prediction of conductivity effective mass calculations as shown in Fig. 4(a) .  ...  In this Figure, conductivity effective masses in two directions are shown for comparison. One is in the direction of <100>, and the other one is in the direction of <110>.  ...  Two channel directions are calculated for comparison.  ... 
doi:10.1016/j.sse.2011.01.028 fatcat:zysm37fvujcajjqkfwxociz5wy

Electronic, optical and thermal properties of highly stretchable 2D carbon Ene-yne graphyne

Bohayra Mortazavi, Masoud Shahrokhi, Timon Rabczuk, Luiz Felipe C. Pereira
2017 Carbon  
In this work, we examine electronic, optical and thermal properties of this novel material. We studied the stretchability of CEY via density functional theory (DFT) calculations.  ...  Using the PBE and HSE06 functionals, as well as the G_0W_0 method and the Bethe-Salpeter equation, we systematically explored electronic and optical properties of 2D CEY.  ...  W 0 calculations and E ex is the excitation energy.  ... 
doi:10.1016/j.carbon.2017.07.066 fatcat:dppqq62rrbgwvg77rqytwdhlie

Two dimensional LiMgAs; a novel Topological Quantum Catalyst for Hydrogen Evolution Reaction [article]

Raghottam M. Sattigeri, Prafulla K. Jha, Piotr Śpiewak and, Krzysztof J. Kurzydłowski
2022 arXiv   pre-print
The Gibbs free energy in such cases was found to be as low as -0.02 eV which is quite superior as compared to other materials reported in literature.  ...  Using density functional theory based first-principles calculations, we demonstrate that, the conducting edge states in 2D TI such as LiMgAs can be exploited to facilitate excellent catalytic response  ...  Also, the positive Gibbs free energy at certain sites (see SI) thermodynamically favours and readily facilitates HER. These features make 2D TI LiMgAs a novel candidate for catalytic applications.  ... 
arXiv:2204.08926v1 fatcat:egg6oo4ryvcylenhmv7pwpitwy

Acid‐Catalyzed Rearrangements of 3‐Aryloxirane‐2‐Carboxamides: Novel DFT Mechanistic Insights

Zheng‐Wang Qu, Hui Zhu, Sergey A. Katsyuba, Vera L. Mamedova, Vakhid A. Mamedov, Stefan Grimme
2020 ChemistryOpen  
In contrast to the classical Meinwald rearrangement, extensive DFT calculations reveal that the proximal aryl and amide groups have strong synergetic effects to control the amide-aided and aryl-directed  ...  The mechanistic insights are useful for rational design of novel synthesis by changing the aryl and amide functional groups proximal to the oxirane ring.  ...  The mechanism of H 2 SO 4 -catalyzed rearrangement of 1 a is explored by our DFT calculations at first.  ... 
doi:10.1002/open.202000110 pmid:32626644 pmcid:PMC7327482 fatcat:6gvmljuw2jfvflq6rjl2ylgagy

Thermal Conductivity of Two Types of 2D Carbon Allotropes: a Molecular Dynamics Study

Shanchen Li, Hongru Ren, Yue Zhang, Xiangwei Xie, Kun Cai, Chun Li, Ning Wei
2019 Nanoscale Research Letters  
The thermal properties of the two novel 2D carbon allotropes with five-five-eight-membered rings are explored using molecular dynamics simulations.  ...  Temperature and strain effects on thermal conductivity are also explored.  ...  Publisher's Note Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.  ... 
doi:10.1186/s11671-018-2831-8 pmid:30618012 pmcid:PMC6323047 fatcat:fluvpozic5bqvahqrywj6bgifu

STATISTICAL THERMODYNAMICS: Taking a Walk on a Landscape

C. L. Brooks III
2001 Science  
At a minimum, a small displacement in any direction increases the potential energy, just as in a basin surrounded by mountains, a step in any direction is uphill.  ...  Direct dynamic calculations based on such graphs have been carried out for peptides and numerous clusters (6) .  ... 
doi:10.1126/science.1062559 pmid:11474087 fatcat:wtmonwmwgbf5lkxxyxpddudlna

Prediction of a Novel 2D Porous Boron Nitride Material with Excellent Electronic, Optical and Catalytic Properties [article]

Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
2022 arXiv   pre-print
We have found that the Gibbs free energy of the BN-HGY structure for the hydrogen adsorption process is very close to zero (-0.04 eV) and, therefore, the BN-HGY structure can be utilized as a potential  ...  BN-HGY structure has a wide direct bandgap of 5.18 eV, which can be controllably tuned by substituting carbon, aluminum, silicon, and phosphorus atom in place of sp and sp^2 hybridized boron and nitrogen  ...  CONCLUSIONS In summary, we have theoretically predicted the novel BN-HGY structure and explored its various properties for the first time.  ... 
arXiv:2206.03692v1 fatcat:65jybghjejf6tggaje7u2g2e3e

EvoRSR: an integrated system for exploring evolution of RNA structural robustness

Wenjie Shu, Ming Ni, Xiaochen Bo, Zhiqiang Zheng, Shengqi Wang
2009 BMC Bioinformatics  
Conclusion: EvoRSR is a novel and flexible package for exploring the evolution of robustness.  ...  Results: In this study, we developed the open-source integrated system EvoRSR (Evolution of RNA Structural Robustness) to explore the evolution of robustness based on biologically important landscapes  ...  EvoRSR is a novel and flexible package for exploring the evolution of genetic robustness.  ... 
doi:10.1186/1471-2105-10-249 pmid:19674478 pmcid:PMC2731758 fatcat:jd2fabzqyva3vpkog6haxqhtki

Exploring an effective oxygen reduction reaction catalyst via 4e− process based on waved-graphene

Lujie Cao, Mingyang Yang, Zhouguang Lu, Hui Pan
2017 Science China Materials  
A novel pure and N-doped waved-graphene electro-catalyst with various wavelengths for oxygen reduction reaction (ORR) is explored in acid medium based on the firstprinciples calculations.  ...  The associative and dissociative mechanism are both explored from the O 2 adsorption to the H 2 O formation step by step, from which the dissociative mechanism is likely the only way with an effective  ...  CONCLUSIONS In summary, we explore the ORR process based on novel WG. The first-principles calculations suggest that the ORR process can proceed via the desired 4 e − dissociative mechanism on WG.  ... 
doi:10.1007/s40843-017-9070-1 fatcat:qk4rh7ctcjdvflpz3qr3qkxgnq

Exploring Exotic Superfluidity of Polarized Ultracold Fermions in Optical Lattices [article]

Y. Chen, Z. D. Wang, F. C. Zhang, C. S. Ting
2007 arXiv   pre-print
We explore theoretically the novel superfluidity of harmonically-trapped polarized ultracold fermionic atoms in a two-dimensional (2D) optical lattice by solving the Bogoliubov-de Gennes equations.  ...  The pairing amplitude is found to oscillate along the radial direction at low particle density and along the angular direction at high density.  ...  In our calculations below, we set t = 1 as the energy unit and lattice spacing a = 1 as the length unit.  ... 
arXiv:0710.5484v1 fatcat:dlgcqyz3nnegjkaxoqubynrvlq

Structure Based Drug Design in Novel Druggable Pockets on Rho Family GTPases

Juan Manuel Ortiz-Sanchez, Barry J. Grant, J. Andrew McCammon
2012 Biophysical Journal  
Recent free energy perturbation molecular dynamics simulation (FEP/ MD) calculations have shown that the calculated binding free energies are in good agreement with experimental data for co-crystal benchmark  ...  This will facilitate the applications of X-bonding interactions as a tool for biomolecular design and engineering. 3147-Pos 3148-Pos Board B9 Absolute Binding Free Energy Calculations to Improve the  ... 
doi:10.1016/j.bpj.2011.11.3380 fatcat:5amuu55dnbhqva675hij7gtttu
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