Comparing B3LYP and B97 Dispersion‐corrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen Reduction
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DOI: 10.1002/open.202000158
Abstract: Abstract Electrochemical ammonia synthesis is being actively studied as a low temperature, low pressure alternative to the Haber‐Bosch process. This work studied pure iridium as the catalyst for ammonia synthesis, following promising experimental results of… read more here.
Keywords: adsorption; b97; dispersion corrected; b3lyp ... See more keywords
Adsorption and dissociation mechanism of hydrogen sulfide on layered FeS surfaces: A dispersion-corrected DFT study
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DOI: 10.1016/j.apsusc.2020.147905
Abstract: Abstract The surface properties of various layered FeS surfaces were calculated using dispersion-corrected density functional theory (DFT-D2). The calculations indicated that FeS(0 0 1) was the most surface. The most stable adsorption sites of H2S and its… read more here.
Keywords: dispersion corrected; fes surfaces; dissociation; layered fes ... See more keywords
Thioindigo: A novel cathode material of sodium ion battery predicted through dispersion-corrected density functional theory
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DOI: 10.1016/j.commatsci.2017.11.022
Abstract: Abstract There are many advantages for organic compounds to be used as electrode materials of Sodium Ion Batterys (SIBs), such as abundant resources in nature, lower cost in price, and sustainable developments. There is no… read more here.
Keywords: sodium ion; dispersion corrected; ion; functional theory ... See more keywords
Polyimide electrode materials for Li-ion batteries via dispersion-corrected density functional theory
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DOI: 10.1016/j.commatsci.2018.01.029
Abstract: Abstract Compared with organic electrode materials that are used for lithium ion batteries that are constructed using small organic molecules, polymer electrode materials have a better cycling stability, which may be due to their stable… read more here.
Keywords: electrode materials; dispersion corrected; ion batteries; electrode ... See more keywords
NO reduction by CO molecule over Si-doped boron nitride nanosheet: A dispersion-corrected DFT study
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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