A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster
Sign Up to like & getrecommendations! Published in 2020 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-02647-3
Abstract: Boron-based materials have been studied extensively due to their potential applications in hydrogen storage and sensing. Doping their surface with transition metals can improve their electronic properties and chemical reactivity. Here, we have studied the… read more here.
Keywords: titanium doped; boron; doped boron; boron cluster ... See more keywords
Crown-like charge-transfer lithium-doped boron oxide complexes B8O2Li+/0
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4280-4
Abstract: A variety of researches on boron oxide clusters have indicated the key role of boronyl (BO) group in the structures and bonding. Based upon global structural searches and electronic structure calculations at the B3LYP and… read more here.
Keywords: boron oxide; doped boron; crown like; lithium doped ... See more keywords
NO reduction by CO molecule over Si-doped boron nitride nanosheet: A dispersion-corrected DFT study
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.02.020
Abstract: Abstract Using the dispersion-corrected DFT calculations, we explore the potential of utilizing the Si-doped boron nitride nanosheet (Si-BNNS) as a highly active catalyst for the reduction of nitrogen monoxide (NO) in the presence of CO… read more here.
Keywords: molecule; nitride nanosheet; boron nitride; dispersion corrected ... See more keywords
First-principles study on the adsorption of hydrogen cyanide on the metal-doped (8, 0) boron nitride nanotubes
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.06.059
Abstract: Abstract In this paper, the adsorption of Hydrogen cyanide (HCN) molecules on metal-doped boron nitride nanotube (BNNT) is studied by using density functional theory (DFT) method. Our calculations indicate that the adsorption energy corresponding to… read more here.
Keywords: adsorption hydrogen; metal; doped boron; adsorption ... See more keywords
Analysis of the geometrical properties and electronic structure of arsenide doped boron clusters: Ab-initio approach
Sign Up to like & getrecommendations! Published in 2018 at "Inorganica Chimica Acta"
DOI: 10.1016/j.ica.2018.01.030
Abstract: Abstract Density functional theory (DFT) and coupled-cluster (CCSD(T)) theory have been applied to investigate the geometric, growth pattern, bonding, stability, dissociation, adsorption and electronic properties of arsenide doped boron clusters BnAs (n = 1–9). Vertical ionization potential… read more here.
Keywords: boron clusters; arsenide doped; analysis geometrical; doped boron ... See more keywords
Mechanistic insight into catalytic carbon dioxide hydrogenation to formic acid over Pt-doped boron nitride nanosheets
Sign Up to like & getrecommendations! Published in 2021 at "Molecular Catalysis"
DOI: 10.1016/j.mcat.2021.111675
Abstract: Abstract In this work, we investigated the mechanism of CO2 hydrogenation over the Pt-doped boron nitride nanosheets (Pt-BNNSs) by using the density functional theory (DFT). It is found that a Pt adatom can be effectively… read more here.
Keywords: boron nitride; boron; dissociation; nitride nanosheets ... See more keywords
Metal-Doped Boron Quantum Dots for Versatile Detection of Lactate and Fluorescence Bioimaging.
Sign Up to like & getrecommendations! Published in 2022 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.2c17321
Abstract: To improve the stability and fluorescence (FL) of monoelemental boron nanomaterials, this work put forward a metal-coordination strategy to explore emerging metal-doped boron quantum dots, Co@BQDs. Through theoretical calculations, B-Co bonding as predicted can suppress… read more here.
Keywords: metal doped; doped boron; lactate; boron ... See more keywords
Silver-Loaded Carbon and Phosphorous Co-Doped Boron Nitride Quantum Dots (Ag@CP-BNQDs) for Efficient Organic Waste Removal: Theoretical and Experimental Investigations
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c04480
Abstract: In this paper, silver-loaded phosphorous and carbon co-doped boron nitride quantum dot (Ag@CP-BNQD) nanocomposites were synthesized using a co-precipitation method followed by a hydrothermal approach. The nanocomposites of Ag@CP-BNQDs were characterized by scanning electron microscopy,… read more here.
Keywords: boron nitride; carbon; doped boron; spectroscopy ... See more keywords
Adsorption of HCN molecules on Ni, Pd and Pt-doped (7, 0) boron nitride nanotube: a DFT study
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Physics"
DOI: 10.1080/00268976.2018.1426129
Abstract: ABSTRACT We studied affinity of pure and Ni, Pd and Pt-doped (7, 0) boron nitride nanotubes (BNNTs) to toxic HCN molecules using density functional theory calculations. The results indicated that the pure (7, 0) BNNTs… read more here.
Keywords: boron nitride; adsorption hcn; hcn; hcn molecules ... See more keywords
Adsorption sensitivity of pristine and Al- or Si-doped boron nitride nanoflake to COCl2: a DFT study
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Physics"
DOI: 10.1080/00268976.2018.1532538
Abstract: ABSTRACT The adsorption of phosgene (COCl2) on pristine, Al- and Si-doped boron nitride nanoflakes (BNNFs) is studied using density functional theory calculations. The adsorption energies of the most stable complexes, formed from interaction between COCl2… read more here.
Keywords: adsorption; pristine doped; boron nitride; doped boron ... See more keywords
Hydrogen gas sensing performance of a carbon-doped boron nitride nanoribbon at elevated temperatures
Sign Up to like & getrecommendations! Published in 2023 at "PLOS ONE"
DOI: 10.1371/journal.pone.0282370
Abstract: In this study, computational simulations were used to investigate the performance of a carbon-doped boron nitride nanoribbon (BC2NNR) for hydrogen (H2) gas sensing at elevated temperatures. The adsorption energy and charge transfer were calculated when… read more here.
Keywords: carbon; boron nitride; doped boron; carbon doped ... See more keywords