Atomistic Insights into the Reformation of CH4 with CO2 on Metal-Free gC3N4: Unraveling the Reaction Mechanisms Using First-Principles DFT Calculations

2021 ◽  
Author(s):  
Chen-Chen Er ◽  
Jie-Yinn Tang ◽  
Cheng-May Fung ◽  
Lling-Lling Tan ◽  
Nikhil V. Medhekar ◽  
...  
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Reaction Mechanisms ◽  
Metal Free ◽  
The Reformation

Metal-free ferromagnetic metal and intrinsic spin semiconductor: two different kinds of SWCNT functionalized BN nanoribbons

2015 ◽  
Vol 17 (12) ◽  
pp. 7949-7959 ◽  
Author(s):  
Ping Lou
Keyword(s):  
Dft Calculations ◽  
Green's Function ◽  
First Principles ◽  
Function Method ◽  
Md Simulations ◽  
Ferromagnetic Metal ◽  
Green’S Function Method ◽  
Metal Free ◽  
Nonequilibrium Green's Function ◽  
Nonequilibrium Green's Function Method

Based upon MD simulations, DFT calculations, as well as the first-principles nonequilibrium Green's function method, we have predicted the properties of (m,m)SWCNT functionalized n-ZBNNRs.

A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure

2021 ◽  
Vol 23 (6) ◽  
pp. 3963-3973
Author(s):  
Jianxun Song ◽  
Hua Zheng ◽  
Minxia Liu ◽  
Geng Zhang ◽  
Dongxiong Ling ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
Van Der Waals Heterostructure ◽  
Vdw Heterostructure

The structural, electronic and optical properties of a new vdW heterostructure, C2N/g-ZnO, with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point are extensively studied by DFT calculations.

Interface coupling and charge doping in graphene on ferroelectric BiAlO3(0001) polar surfaces

2021 ◽  
Vol 23 (5) ◽  
pp. 3407-3416
Author(s):  
Jin Yuan ◽  
Jian-Qing Dai ◽  
Cheng Ke ◽  
Zi-Cheng Wei
Keyword(s):  
Dft Calculations ◽  
Hybrid System ◽  
First Principles ◽  
Doping Effect ◽  
Coupling Mechanism ◽  
Polarization Reversal ◽  
Interface Coupling ◽  
Polar Surfaces ◽  
Charge Doping

The interface coupling mechanism, charge doping effect, and effect of polarization reversal in the graphene/BiAlO3(0001) hybrid system are explored by first-principles DFT calculations.

scholarly journals Mechanistic Study on the Reaction of pinB-BMes2 with Alkynes Based on Experimental Investigation and DFT Calculations: Gradual Change of Mechanism Depending on the Substituent

2021 ◽  
Author(s):  
Linlin Wu ◽  
Chiemi Kojima ◽  
Ka Ho Lee ◽  
Shogo Morisako ◽  
Zhenyang Lin ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
Transition Metal ◽  
Dft Calculations ◽  
Kinetic Analysis ◽  
Reaction Rate ◽  
Mechanistic Study ◽  
Isomer Ratio ◽  
Gradual Change ◽  
Isomeric Mixture ◽  
Metal Free

Transition-metal free direct and base-catalyzed 1,2-diborations of arylacetylenes using pinB-BMes2 provided syn/anti-isomeric mixture of diborylalkenes. The kinetic analysis showed that the reaction rate and isomer ratio were affected by reaction...

Prediction of Beryllium Clusters from First Principles: Be17 as a Promising New Material for Water Splitting

2021 ◽  
Author(s):  
Behnaz Abyaz ◽  
Zabiollah Mahdavifar ◽  
Georg Schreckenbach ◽  
Yang Gao
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Water Splitting ◽  
First Principles ◽  
Density Functional ◽  
Global Minimum ◽  
Functional Theory ◽  
New Material ◽  
Universal Structure

Evolutionary searches using the USPEX method (Universal Structure Predictor: Evolutionary Xtallography) combined with density functional theory (DFT) calculations were performed to obtain the global minimum structures of beryllium (Ben, n=3-25)...

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

scholarly journals Generation of 1,2-oxathiolium ions from (arysulfonyl)- and (arylsulfinyl)allenes in Brønsted acids. NMR and DFT study of these cations and their reactions

2018 ◽  
Vol 14 ◽  
pp. 2897-2906 ◽  
Author(s):  
Stanislav V Lozovskiy ◽  
Alexander Yu Ivanov ◽  
Olesya V Khoroshilova ◽  
Aleksander V Vasilyev
Keyword(s):  
Dft Calculations ◽  
Reaction Mechanisms ◽  
Dft Study ◽  
Bronsted Acids ◽  
Allyl Alcohols ◽  
High Yields ◽  
Hydrolysis Of

In strong Brønsted acids (CF3SO3H, FSO3H, D2SO4), (arysulfonyl)allenes (ArSO2–CR1=C=CR2R3) and (arylsulfinyl)allenes (ArSO–CR1=C=CR2R3) undergo cyclization into the corresponding stable 1,2-oxathiolium ions, which were studied by means of NMR and DFT calculations. Quenching of solutions of these cations with low nucleophilic media, aqueous HCl, leads to their deprotonation with a stereoselective formation of (arysulfonyl)butadienes (for instance, ArSO2–CR1=C–C(Me)=CH2, for R2 = R3 = Me, yields of 87–98%). Reactions of (arysulfonyl)allenes in the system TfOH (0.1 equiv)–HFIP (hexafluoropropan-2-ol) followed by hydrolysis give rise to allyl alcohols (ArSO2–CR1=CH–C(OH)R2R3, yields of 78–99%). Reflux of solutions of (arysulfonyl)allenes in the presence of TfOH (1 equiv) in 1,2-dichlorobenzene leads to the cyclization into thiochromene 1,1-dioxides in high yields. Under the action of TfOH or AlX3 (X = Cl, Br) followed by hydrolysis of reaction mixtures, (arylsulfinyl)allenes give allyl alcohols (ArSO2–CR1=CH–C(OH)R2R3). Plausible reaction mechanisms have been proposed for all studied reactions.

35Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition

CrystEngComm ◽  
2014 ◽  
Vol 16 (31) ◽  
pp. 7334-7356 ◽  
Author(s):  
Marcel Hildebrand ◽  
Hiyam Hamaed ◽  
Andrew M. Namespetra ◽  
John M. Donohue ◽  
Riqiang Fu ◽  
...  
Keyword(s):  
Solid State ◽  
Plane Wave ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Active Pharmaceutical Ingredients ◽  
Structural Prediction ◽  
Pharmaceutical Ingredients

A series of HCl salts of active pharmaceutical ingredients (APIs) have been characterized via35Cl solid-state NMR (SSNMR) spectroscopy and first-principles plane-wave DFT calculations of 35Cl NMR interaction tensors.

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