Synergic effects of VLi and Ti doping on hydrogen desorption on LiBH4 (010) surface: A first-principles investigation
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2017.03.171
Abstract: Abstract Ti-doping and Li-vacancy (VLi) crucially affect the dehydrogenation properties of LiBH4 surface. However, theoretical investigations on individual Ti or VLi could not completely explain experimental observations. In this article, we investigated the synergistic effects… read more here.
Keywords: 010 surface; synergic effects; hydrogen; surface ... See more keywords
Insight into delithiation process on the LiFePO4 (010) surface from a novel viewpoint of the work function
Sign Up to like & getrecommendations! Published in 2019 at "Solid State Ionics"
DOI: 10.1016/j.ssi.2019.05.009
Abstract: Abstract To understand Li (de)intercalation and related processes on the LiFePO4 (010) surface is of great importance for formulating effective approaches to further improve the rate performance of LiFePO4 cathode. In this article, we propose… read more here.
Keywords: work function; surface; lifepo4 010; delithiation ... See more keywords
Computational Investigation on Hydrodeoxygenation (HDO) of Acetone to Propylene on α-MoO3 (010) Surface
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b02942
Abstract: Density functional theory (DFT) calculations were performed on the multistep hydrodeoxygenation (HDO) of acetone (CH3COCH3) to propylene (CH3CHCH2) on a molybdenum oxide (α-MoO3) catalyst following an oxygen vacancy-driven pathway. First, a perfect O-terminated α-MoO3 (010)… read more here.
Keywords: 010 surface; hdo acetone; surface; hydrodeoxygenation hdo ... See more keywords
Influence of Excess Charge on Water Adsorption on the BiVO4(010) Surface
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c07501
Abstract: We present a combined computational and experimental study of the adsorption of water on the Mo-doped BiVO4(010) surface, revealing how excess electrons influence the dissociation of water and lead to hydroxyl-induced alterations of the surface… read more here.
Keywords: bivo4 010; adsorption; spectroscopy; water ... See more keywords
Surface relaxation and rumpling of Sn-doped β -Ga 2 O 3 (010 )
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review B"
DOI: 10.1103/physrevb.102.245306
Abstract: We have studied the surface structure of single-crystal, wide-gap semiconductor $\ensuremath{\beta}\text{\ensuremath{-}}{\mathrm{Ga}}_{2}{\mathrm{O}}_{3}(010)$ using x-ray photoelectron diffraction (XPD), low-energy electron diffraction (LEED), and x-ray photoelectron spectroscopy (XPS). The XPS measurements show typical spectra for stoichiometric ${\mathrm{Ga}}_{2}{\mathrm{O}}_{3}(010)$. Annealing… read more here.
Keywords: 010 surface; mathrm 010; relaxation; ensuremath ... See more keywords