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
Adsorption of hydrogen fluoride on alkaline earth fluoride surfaces: A first-principles study
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Fluorine Chemistry"
DOI: 10.1016/j.jfluchem.2018.09.006
Abstract: Abstract We have performed periodic first-principles calculations for the adsorption of hydrogen fluoride on the three low index surfaces (111), (110) and (100) of alkaline earth metal fluorides MF2 (M = Ca, Sr and Ba).… read more here.
Keywords: adsorption hydrogen; first principles; adsorption; hydrogen fluoride ... See more keywords
The adsorption of hydrogen sulfide in calcite pores: A molecular simulation study
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DOI: 10.1016/j.molliq.2019.112253
Abstract: Abstract The adsorption of hydrogen sulfide in gas reservoir cores is important to natural gas industry for predicting the sulfur content. Here, the adsorption of hydrogen sulfide in the calcite pore is investigated using molecular… read more here.
Keywords: sulfide calcite; adsorption; adsorption hydrogen; hydrogen ... See more keywords
Adsorption of Hydrogen in Microporous Carbon Adsorbents of Different Origin
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DOI: 10.1134/s2070205119030134
Abstract: Adsorption of hydrogen in four types of activated carbons of different origin with specific micropore volumes ranging from 0.46 to 0.96 cm3/g is studied at temperatures of 303, 313, 323, and 333 K and pressures… read more here.
Keywords: adsorption hydrogen; hydrogen; microporous carbon; adsorption ... See more keywords