标题
N–H bond cleavage of ammonia on graphene-like B36 borophene: DFT studies
作者
关键词
Graphene-like, Nanostructure, Self-interaction error, Boron compound
出版物
JOURNAL OF MOLECULAR MODELING
Volume 22, Issue 4, Pages -
出版商
Springer Nature
发表日期
2016-03-11
DOI
10.1007/s00894-016-2954-8
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- B27−: Appearance of the smallest planar boron cluster containing a hexagonal vacancy
- (2015) Wei-Li Li et al. JOURNAL OF CHEMICAL PHYSICS
- The boron conundrum: Bonding in the bowl B30 and B36, fullerene B40 and triple ring B42 clusters
- (2014) Hung Tan Pham et al. CHEMICAL PHYSICS LETTERS
- Curvature and ionization-induced reversible hydrogen storage in metalized hexagonal B36
- (2014) Chun-Sheng Liu et al. JOURNAL OF CHEMICAL PHYSICS
- The B35 Cluster with a Double-Hexagonal Vacancy: A New and More Flexible Structural Motif for Borophene
- (2014) Wei-Li Li et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Quasi-planar aromatic B36and B36−clusters: all-boron analogues of coronene
- (2014) Qiang Chen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Planar hexagonal B36 as a potential basis for extended single-atom layer boron sheets
- (2014) Zachary A. Piazza et al. Nature Communications
- Hydrogen fluoride on the pristine, Al and Si doped BC2N nanotubes: A computational study
- (2013) Ali Ahmadi Peyghan et al. COMPUTATIONAL MATERIALS SCIENCE
- Sensing behavior of Al-rich AlN nanotube toward hydrogen cyanide
- (2013) Javad Beheshtian et al. JOURNAL OF MOLECULAR MODELING
- A large gap opening of graphene induced by the adsorption of CO on the Al-doped site
- (2013) Ali Ahmadi Peyghan et al. JOURNAL OF MOLECULAR MODELING
- Effects of Al Doping and Double-Antisite Defect on the Adsorption of HCN on a BC2N Nanotube: Density Functional Theory Studies
- (2013) Ali Ahmadi Peyghan et al. Journal of Physical Chemistry C
- The alkali and alkaline earth metal doped ZnO nanotubes: DFT studies
- (2013) Ali Ahmadi Peyghan et al. PHYSICA B-CONDENSED MATTER
- H2O2 adsorption on the BN and SiC nanotubes: A DFT study
- (2013) Alireza Soltani et al. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
- Sensing behavior of Al and Si doped BC3 graphenes to formaldehyde
- (2013) Javad Beheshtian et al. SENSORS AND ACTUATORS B-CHEMICAL
- Density-functional calculations of HCN adsorption on the pristine and Si-doped graphynes
- (2013) Javad Beheshtian et al. STRUCTURAL CHEMISTRY
- A computational study of AlN nanotube as an oxygen detector
- (2012) Mohammad T. Baei et al. CHINESE CHEMICAL LETTERS
- Carbon nanotube functionalization with carboxylic derivatives: a DFT study
- (2012) Javad Beheshtian et al. JOURNAL OF MOLECULAR MODELING
- Electronic sensor for sulfide dioxide based on AlN nanotubes: a computational study
- (2012) Javad Beheshtian et al. JOURNAL OF MOLECULAR MODELING
- Cation-π interaction of alkali metal ions with C24 fullerene: a DFT study
- (2012) Morteza Moradi et al. JOURNAL OF MOLECULAR MODELING
- B-doping makes the carbon nanocones sensitive towards NO molecules
- (2012) Mohammad T. Baei et al. PHYSICS LETTERS A
- Detection of phosgene by Sc-doped BN nanotubes: A DFT study
- (2012) Javad Beheshtian et al. SENSORS AND ACTUATORS B-CHEMICAL
- Ab initio study of NH3 and H2O adsorption on pristine and Na-doped MgO nanotubes
- (2012) Javad Beheshtian et al. STRUCTURAL CHEMISTRY
- Interaction of small molecules (NO, H2, N2, and CH4) with BN nanocluster surface
- (2012) Javad Beheshtian et al. STRUCTURAL CHEMISTRY
- Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs
- (2011) Ali Ahmadi et al. JOURNAL OF MOLECULAR MODELING
- Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde
- (2011) Ali Ahmadi et al. SENSORS AND ACTUATORS B-CHEMICAL
- Chemisorption of NH3 at the open ends of boron nitride nanotubes: a DFT study
- (2010) Ali Ahmadi et al. STRUCTURAL CHEMISTRY
- Theoretical Prediction of the N−H and O−H Bonds Cleavage Catalyzed by the Single-Walled Silicon Carbide Nanotube
- (2009) Jing-xiang Zhao et al. Journal of Physical Chemistry C
- Insights into Current Limitations of Density Functional Theory
- (2008) A. J. Cohen et al. SCIENCE
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