Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Syeda Rabab Naqvi"'
Autor:
Syeda Rabab Naqvi, Rajeev Ahuja, Abdelmajid Ainane, I. Essaoudi, Y. Benhouria, Nabil Khossossi, Pritam Kumar Panda
Publikováno v:
Sustainable Energy & Fuels. 4:4538-4546
Solid-state systems serve as a candidate for clean energy applications driven by current technological demands. In this effort, density functional theory (DFT) has become a valuable asset to investigate the intrinsic electronic properties and holds a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4f9d148af293a86ccb1eb5474428ddb9
https://doi.org/10.1039/d0se00709a
https://doi.org/10.1039/d0se00709a
Publikováno v:
Nano Energy. 58:877-885
Recent upsurge in the two-dimensional (2D) materials have established their larger role on energy storage applications. To this end, Mxene represent a new paradigm extending beyond the realm of oft-explored elemental 2D materials beginning with graph
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::641947d812f01e68b5bdb01643f0ee64
https://doi.org/10.1016/j.nanoen.2019.02.007
https://doi.org/10.1016/j.nanoen.2019.02.007
Publikováno v:
Nano Research. 11:3802-3813
A planar honeycomb monolayer of siligraphene (SiC7) could be a prospective medium for clean energy storage due to its light weight, and its remarkable mechanical and unique electronic properties. By employing van der Waals-induced first principles ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cb2e5491a9052bfa8167e35bf2950575
https://doi.org/10.1007/s12274-017-1954-z
https://doi.org/10.1007/s12274-017-1954-z
Publikováno v:
The Journal of Physical Chemistry C. 121:7667-7676
We have performed first-principles calculations based on density functional theory to investigate the doping characteristics of 31 different adatoms on stanene monolayer, which includes the elements of alkali metals (AM), alkaline earth metals (AEM),
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::52edf6c29cb09cd81880f8ff8d8de9eb
https://doi.org/10.1021/acs.jpcc.7b00468
https://doi.org/10.1021/acs.jpcc.7b00468
Publikováno v:
Applied Materials Today. 19:100574
Albeit a very recent development, Mxenes have offered numerous potential avenues for researchers from physics, chemistry and materials science. Here in, we have explored S-terminated M2N (M = Ti, V ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aa5e300f61cfea299483025ae3f3665d
https://doi.org/10.1016/j.apmt.2020.100574
https://doi.org/10.1016/j.apmt.2020.100574
Publikováno v:
Applied Surface Science. 512:145637
The sensitivity of light metal functionalized boron carbide (BC3) sheets towards selected carbonaceous gases like CO, CO2, and CH4 is investigated by using first principles density functional theory calculations. We find that functionalization with a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fee64bfaddbbe814fbea1c6702aaeed6
https://doi.org/10.1016/j.apsusc.2020.145637
https://doi.org/10.1016/j.apsusc.2020.145637
Autor:
Syeda Rabab Naqvi, Rajeev Ahuja, Tanveer Hussain, Puspamitra Panigrahi, Ashok Kumar Dhinakaran, Sankara Rao Gollu
Publikováno v:
Nanotechnology. 29(35)
The sensitive nature of molecular hydrogen (H2) interaction with the surfaces of pristine and functionalized nanostructures, especially two-dimensional materials, has been a subject of debate for a while now. An accurate approximation of the H2 adsor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2189adf35b621b0fb8e6044a4352c016
https://pubmed.ncbi.nlm.nih.gov/29808826
https://pubmed.ncbi.nlm.nih.gov/29808826
Publikováno v:
Chemphyschem : a European journal of chemical physics and physical chemistry. 18(5)
First-principles electronic structure calculations were carried out on hexagonal boron nitride (h-BN) sheets functionalized with small molecules, such as OLi, ONa, and Li
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::3b9483364af7d61532c3fc6cda1e8ec4
https://pubmed.ncbi.nlm.nih.gov/28098421
https://pubmed.ncbi.nlm.nih.gov/28098421