Cargando…

Dissociative adsorption modes of TATB on the Al (111) surface: a DFT investigation

Herein, the adsorption modes and electronic structures of TATB/Al (111) systems were investigated using the density functional theory (DFT) approach. We found that chemical adsorption led to the decomposition of the TATB molecule on the Al surface by four adsorption modes. All the adsorption configu...

Descripción completa

Detalles Bibliográficos
Autores principales:	Zhao, Guo-zheng, Li, Hui-li, Jia, Jian-feng, Wu, Hai-shun, Lu, Ming
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2019
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9063387/ https://www.ncbi.nlm.nih.gov/pubmed/35517013 http://dx.doi.org/10.1039/c9ra00989b

Ejemplares similares

Adsorption and dissociation behavior of H(2) on PuH(2) (100), (110) and (111) surfaces: a density functional theory+U study
por: Luo, Wenhua, et al.
Publicado: (2020)

DFT insight into the effect of Cu atoms on adsorption and dissociation of CO(2) over a Pd(8)/ TiO(2)(101) surface
por: Liu, Li, et al.
Publicado: (2021)

DFT + U Study of the Adsorption and Dissociation of Water on Clean, Defective, and Oxygen-Covered U(3)Si(2){001}, {110}, and {111} Surfaces
por: Jossou, Ericmoore, et al.
Publicado: (2019)

Mechanism of Mercury Adsorption and Oxidation by Oxygen over the CeO(2) (111) Surface: A DFT Study
por: Zhao, Li, et al.
Publicado: (2018)

First-Principles Study of Nitrogen Adsorption and Dissociation on PuH(2) (111) Surface
por: Wang, Changshui, et al.
Publicado: (2020)

A Photophysical Deactivation Channel of Laser-Excited TATB Based on Semiclassical Dynamics Simulation and TD-DFT Calculation
por: Zhang, Wenying, et al.
Publicado: (2018)

Surface adsorption of nitrosourea on pristine and doped (Al, Ga and In) boron nitride nanosheets as anticancer drug carriers: the DFT and COSMO insights
por: Ema, Shania Nusrat, et al.
Publicado: (2021)

Effects of Zn, Mg and Cu Doping on Oxidation Reaction of Al (111) Surface
por: Ji, Hua, et al.
Publicado: (2022)

Sulfate, Bisulfate, and Hydrogen Co-adsorption on Pt(111) and Au(111) in an Electrochemical Environment
por: Gossenberger, Florian, et al.
Publicado: (2020)

Adsorption and Sensing Performances of Pristine and Au-Decorated Gallium Nitride Monolayer to Noxious Gas Molecules: A DFT Investigation
por: Li, Zhihui, et al.
Publicado: (2022)

The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO(2) surface: a DFT study
por: Qin, Qiaoqiao, et al.
Publicado: (2020)

Rotational and steric effects in water dissociative chemisorption on Ni(111)
por: Jiang, Bin
Publicado: (2017)

New thermal decomposition pathway for TATB
por: Morrison, Keith D., et al.
Publicado: (2023)

Adsorption and Dissociation of R-Methyl p-Tolyl Sulfoxide on Au(111)
por: Satta, Mauro, et al.
Publicado: (2023)

DFT investigation on the application of pure and doped X(12)N(12) (X = B and Al) fullerene-like nano-cages toward the adsorption of temozolomide
por: Ndjopme Wandji, Brice Laure, et al.
Publicado: (2022)

Contrast Variation Small Angle Neutron Scattering Investigation of Micro- and Nano-Sized TATB
por: Song, Panqi, et al.
Publicado: (2019)

The influence of adsorption geometry on the reduction affinity of nitroaromatics on Au(111)
por: Berg, Iris, et al.
Publicado: (2022)

DFT Study of the BH(4) (−) Hydrolysis on Au(111) Surface
por: Raju Karimadom, Basil, et al.
Publicado: (2022)

Investigation of the adsorption behavior of the anti-cancer drug hydroxyurea on the graphene, BN, AlN, and GaN nanosheets and their doped structures via DFT and COSMO calculations
por: Piya, Afiya Akter, et al.
Publicado: (2023)

Formation of surface states on Pb(111) by Au adsorption
por: Chen, Wei-Chuan, et al.
Publicado: (2023)

DFT study on the adsorption of 5-fluorouracil on B(40), B(39)M, and M@B(40) (M = Mg, Al, Si, Mn, Cu, Zn)
por: Zhang, Li, et al.
Publicado: (2021)

The dynamics of benzene on Cu(111): a combined helium spin echo and dispersion-corrected DFT study into the diffusion of physisorbed aromatics on metal surfaces
por: Sacchi, M., et al.
Publicado: (2017)

Adsorption processes on a Pd monolayer-modified Pt(111) electrode
por: Chen, Xiaoting, et al.
Publicado: (2020)

Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT
por: Cao, Zhengqin, et al.
Publicado: (2022)

Adsorption sites of $^{111}$In and $^{111m}$Cd on Pd(111) surfaces characterized by the electric field gradient
por: Hunger, E, et al.
Publicado: (1990)

OH formation and H(2) adsorption at the liquid water–Pt(111) interface
por: Kristoffersen, Henrik H., et al.
Publicado: (2018)

Electronic Properties of Vanadium Atoms Adsorption on Clean and Graphene-Covered Cu(111) Surface
por: Xu, Yi-Xu, et al.
Publicado: (2018)

First-principles study of Mn(3) adsorbed on Au(111) and Cu(111) surfaces
por: Hernández-Vázquez, E. E., et al.
Publicado: (2021)

Mesoscale Simulation to Study Constitutive Properties of TATB/F(2314) PBX
por: Ge, Siyu, et al.
Publicado: (2019)

Combined XPS and DFT investigation of the adsorption modes of methyl enol ether functionalized cyclooctyne on Si(001)
por: Glaser, Timo, et al.
Publicado: (2021)

Adsorption dynamics of O(2) on Cu(111): a supersonic molecular beam study
por: Zhang, Diyu, et al.
Publicado: (2023)

Author Correction: Formation of surface states on Pb(111) by Au adsorption
por: Chen, Wei‑Chuan, et al.
Publicado: (2023)

Structure Determination of Au on Pt(111) Surface: LEED, STM and DFT Study
por: Krupski, Katarzyna, et al.
Publicado: (2015)

Observation of a novel double layer surface oxide phase on Ni(3)Al(111) at low temperature
por: Ma, Xinzhou, et al.
Publicado: (2019)

Kinetic and mechanistic analysis of NH(3) decomposition on Ru(0001), Ru(111) and Ir(111) surfaces
por: Lu, Xiuyuan, et al.
Publicado: (2021)

Preservation of the donor–acceptor character of a carbazole–phenalenone dyad upon adsorption on Pt(111)
por: Ebeling, René, et al.
Publicado: (2020)

Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study
por: Bibi, Shamsa, et al.
Publicado: (2022)

Adsorption sites and diffusion steps of In and Cd on Pd(111) surfaces
por: Hunger, E, et al.
Publicado: (1990)

Adsorption of Hydrophobic and Hydrophilic Ionic Liquids at the Au(111) Surface
por: Kamalakannan, Shanmugasundaram, et al.
Publicado: (2018)

Structure and Energetics of (111) Surface of γ-Al(2)O(3): Insights from DFT Including Periodic Boundary Approach
por: Gu, Jiande, et al.
Publicado: (2018)

Cannot write session to /tmp/vufind_sessions/sess_cmpajkr55qkn0h4vs8nof93jo3