Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Hong-Quan Fu"'
Publikováno v:
Chemical Physics. 548:111204
The catalytic mechanisms of Pt3Ni cluster toward the conversion of ethane to ethylene and methane have been theoretically investigated at the BPW91/Lanl2tz, aug-cc-pvtz//BPW91/Lanl2tz, 6-311++G(d, p) level. Over Pt3Ni cluster, both deethylenation and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::064348b4490164ee608a09a77678a863
https://doi.org/10.1016/j.chemphys.2021.111204
https://doi.org/10.1016/j.chemphys.2021.111204
Theoretical Study on the Catalytic Reduction Mechanism of NO by CO on Tetrahedral Rh4 Subnanocluster
Publikováno v:
The Journal of Physical Chemistry A. 119:11548-11564
The catalytic mechanism of 2NO + 2CO → N2 + 2CO2 on Rh4 cluster has been systematically investigated on the ground and first excited states at the B3LYP/6-311+G(2d),SDD level. For the overall reaction of 2NO + 2CO → N2 + 2CO2, the main reaction p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d5a698c91d562e5ff4a5bf972e55b28d
https://doi.org/10.1021/acs.jpca.5b07713
https://doi.org/10.1021/acs.jpca.5b07713
Publikováno v:
Catalysis Science & Technology. 5:3203-3215
An extensive study was conducted to explore the catalytic reduction of NO by CO on Rh4+ clusters at the ground and first excited states at the B3LYP/6-311+G(2d), SDD level. The main reaction pathway includes the following elementary steps: (1) the co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f9806e1d4e068c7f77e20e2b1f598976
https://doi.org/10.1039/c5cy00119f
https://doi.org/10.1039/c5cy00119f
Publikováno v:
RSC Advances. 5:40978-40988
The activation mechanism of C2H6 on a Pt4 cluster has been theoretically investigated in the ground state and the first excited state potential energy surfaces at the BPW91/Lanl2tz, aug-cc-pvtz//BPW91/Lanl2tz, 6-311++G(d, p) level. On the Pt4 cluster
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f3070712760691d0daa704aaf6f9d4fa
https://doi.org/10.1039/c5ra06550j
https://doi.org/10.1039/c5ra06550j
Publikováno v:
The Journal of Physical Chemistry B. 118:13890-13902
The coordination of cyclic β-D-glucose (CDG) to both [Al(OH)(aq)](2+) and [Al(OH)2(aq)](1+) ions has been theoretically investigated, using quantum chemical calculations at the PBE0/6-311++G(d,p), aug-cc-pvtz level under polarizable continuum model
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::551e12aedaf2fc8309950c619bec6e61
https://doi.org/10.1021/jp5060099
https://doi.org/10.1021/jp5060099
Publikováno v:
Current Science. 110:2129
The catalytic conversion of waste cooking oil (WCO) with high acid value (120.37 mg KOH/g) to biodiesel has been studied in low-cost SO 3 H-functionalized quaternary ammonium ionic liquid as catalyst. The ionic liquid (IL) catalyst was efficient in c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::50ecadcbefcb8901da0122f4fcfc9e50
https://doi.org/10.18520/cs/v110/i11/2129-2134
https://doi.org/10.18520/cs/v110/i11/2129-2134
Publikováno v:
Journal of Physical Chemistry A; Nov2015, Vol. 119 Issue 47, p11548-11564, 17p
Publikováno v:
Current Science (00113891). 6/10/2016, Vol. 110 Issue 11, p2129-2134. 6p.