Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Priyanka Tavhare"'
Autor:
Priyanka Tavhare, Ajay Chaudhari
Publikováno v:
International Journal of Hydrogen Energy. 47:3948-3960
This study uses first-principles calculations to investigate and compare the hydrogen storage properties of Ti doped benzene (C6H6Ti) and Ti doped borazine (B3N3H6Ti) complexes. C6H6Ti and B3N3H6Ti complex each can adsorb four H2 molecules, but the f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::93cbccf501273e37383a53d9f0cd3f4b
https://doi.org/10.1016/j.ijhydene.2021.11.031
https://doi.org/10.1016/j.ijhydene.2021.11.031
Publikováno v:
Journal of Molecular Modeling. 27
CO, SO, NO, CO2, SO2, and NO2 gas sensing properties of Ti-benzene (C6H6Ti) complex are studied with first principles calculations by analyzing change in structural parameters, electronic properties, and charge transfer. Adsorption of all six oxide m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df05a43f9b9a31b7a173035fa01fa9d8
https://doi.org/10.1007/s00894-021-04869-z
https://doi.org/10.1007/s00894-021-04869-z
Autor:
Ajay Chaudhari, Priyanka Tavhare
Publikováno v:
Materials Letters. 244:104-107
Structural, electronic and hydrogen storage properties of Ti-doped boron(B)/nitrogen(N) substituted benzene complexes are studied and compared with Ti-doped benzene (BTi) complex using ab initio calculations. The H2 uptake capacity is increased and d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f7a3624e7c4e5fcb1ba3228bca5327a4
https://doi.org/10.1016/j.matlet.2019.02.054
https://doi.org/10.1016/j.matlet.2019.02.054
Autor:
Ajay Chaudhari, Priyanka Tavhare
Publikováno v:
Structural Chemistry. 30:2151-2158
Ab initio calculations are performed to study hydrogen storage properties of Ti-doped benzene and Ti-doped nitrogen-substituted benzene complexes. Two of the carbon atoms in benzene are replaced by two nitrogen atoms. Two nitrogen atoms are substitut
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b9eb694264c2171f85ec2b3827a97f08
https://doi.org/10.1007/s11224-019-01340-x
https://doi.org/10.1007/s11224-019-01340-x
Publikováno v:
International Journal of Hydrogen Energy. 44:345-353
Hydrogen adsorption properties of Be/Sc doped pentalene complexes are investigated using second ordered Moller-Plesset method (MP2). In order to study the boron substitution effect, pentalene is further modified by substituting two and four boron ato
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8adfd29aa2a530b46c6fa25c403d662e
https://doi.org/10.1016/j.ijhydene.2018.02.118
https://doi.org/10.1016/j.ijhydene.2018.02.118
Publikováno v:
Sensors and Actuators A: Physical. 342:113657
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5888bcf190b1c1641e92fa061a757dae
https://doi.org/10.1016/j.sna.2022.113657
https://doi.org/10.1016/j.sna.2022.113657
Autor:
Priyanka Tavhare, Vijayanand Kalamse, Elby Titus, Rahul Krishna, Amol Deshmukh, Ajay Chaudhari
Publikováno v:
International Journal of Hydrogen Energy. 42:23716-23722
Interaction of molecular hydrogen with Li and Ti doped boron substituted naphthalene viz. C 6 B 4 H 8 Ti 2 and C 6 B 4 H 8 Li 2 has been studied using density functional theory (DFT) method. The C 6 B 4 H 8 Li 2 complex can interact with maximum of f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d207f2c1e115839cdaccab52aca1b0f3
https://doi.org/10.1016/j.ijhydene.2017.02.107
https://doi.org/10.1016/j.ijhydene.2017.02.107
Publikováno v:
Physical Chemistry Chemical Physics. 19:681-694
We have performed an ab initio and density functional theory study of the hydrogen adsorption on a lithium (Li)-decorated pentalene (C8H6Li2) complex. The C8H6Li2 complex can interact with a maximum of two hydrogen molecules with a H2 uptake capacity
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a884ddf1bbea0ee7201a504bbb57cb35
https://doi.org/10.1039/c6cp07035c
https://doi.org/10.1039/c6cp07035c
Publikováno v:
International Journal of Hydrogen Energy. 41:11730-11735
Hydrogen storage capacity of Ce-ethylene complex is studied at MP2/SDD level. We have suggested suitable temperature and pressure range over which H 2 adsorption on this complex is energetically favorable. The kinetic stability of H 2 adsorbed comple
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::476ae27aed4cc5314ad42af8f63833c7
https://doi.org/10.1016/j.ijhydene.2015.11.172
https://doi.org/10.1016/j.ijhydene.2015.11.172
Publikováno v:
Acta Physica Polonica A. 129:1257-1262
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::68b8b21ed14c37b5d247206afa2501c2
https://doi.org/10.12693/aphyspola.129.1257
https://doi.org/10.12693/aphyspola.129.1257