TY - JOUR
T1 - DFT and experimental investigations on the photocatalytic activities of NiO nanobelts for removal of organic pollutants
AU - Kitchamsetti, Narasimharao
AU - Ramteke, Mrunmay S.
AU - Rondiya, Sachin R.
AU - Mulani, Sameena R.
AU - Patil, Madhuri S.
AU - Cross, Russell W.
AU - Dzade, Nelson Y.
AU - Devan, Rupesh S.
N1 - Funding Information:
The authors would like to thank UGC- DAE CSR Indore and SERB- DST India for their financial support to this research under grant No CSR–IC–BL-65/CRS-182/2017–18/189 and TAR/2019/000106, respectively. SRR and NYD acknowledge the UK Engineering and Physical Sciences Research Council ( EPSRC ) for funding (Grant No. EP/S001395/1). This work has also used the computational facilities of the Advanced Research Computing, Cardiff (ARCCA) Division at Cardiff University and HPC Wales. This work also utilize the facilities of ARCHER ( http://www.archer.ac.uk ), the UK’s national supercomputing service via the membership of the HEC Materials Chemistry Consortium funded by EPSRC ( EP /L000202). Information on the data that underpins the results presented here, including how to access it, can be found in Cardiff University data catalogue at http://doi.org/10.17035/d.2020.0117383379 .
Funding Information:
The authors would like to thank UGC-DAE CSR Indore and SERB-DST India for their financial support to this research under grant No CSR–IC–BL-65/CRS-182/2017–18/189 and TAR/2019/000106, respectively. SRR and NYD acknowledge the UK Engineering and Physical Sciences Research Council (EPSRC) for funding (Grant No. EP/S001395/1). This work has also used the computational facilities of the Advanced Research Computing, Cardiff (ARCCA) Division at Cardiff University and HPC Wales. This work also utilize the facilities of ARCHER (http://www.archer.ac.uk), the UK's national supercomputing service via the membership of the HEC Materials Chemistry Consortium funded by EPSRC (EP/L000202). Information on the data that underpins the results presented here, including how to access it, can be found in Cardiff University data catalogue at http://doi.org/10.17035/d.2020.0117383379.
Publisher Copyright:
© 2020 The Authors
PY - 2021/2/25
Y1 - 2021/2/25
N2 - NiO nanobelts synthesized using the hydrothermal method are explored for photocatalytic degradation of organic pollutants like RhB, MO, MB, and CV. The XPS analysis confirmed the formation of the stoichiometric NiO nanobelts. Few micrometer long cubic crystalline NiO nanobelts of the average thickness of ∼75 nm delivered a bandgap of 4.07 eV. The FTIR studies revealed that the mesoporous NiO nanobelts delivered stable photocatalytic activities after controlled irradiation under a xenon lamp. The kinetic studies showed the 79.1, 82.7, 76.7, and 89% degradation of MO, MB, CV, and RhB after 140 min at the rate constants (k) of 0.007, 0.008, 0.009, and 0.012 min−1, respectively. Complementary first-principles Density Functional Theory (DFT) and scavenging studies revealed the chemical picture and influence of the O2−, and photogenerated H+ from NiO nanobelts in the photocatalytic degradation of organic dyes. These studies corroborate the use of the NiO nanobelts in the stable and eco-friendly photocatalytic degradation activities of a wide range of organic pollutants.
AB - NiO nanobelts synthesized using the hydrothermal method are explored for photocatalytic degradation of organic pollutants like RhB, MO, MB, and CV. The XPS analysis confirmed the formation of the stoichiometric NiO nanobelts. Few micrometer long cubic crystalline NiO nanobelts of the average thickness of ∼75 nm delivered a bandgap of 4.07 eV. The FTIR studies revealed that the mesoporous NiO nanobelts delivered stable photocatalytic activities after controlled irradiation under a xenon lamp. The kinetic studies showed the 79.1, 82.7, 76.7, and 89% degradation of MO, MB, CV, and RhB after 140 min at the rate constants (k) of 0.007, 0.008, 0.009, and 0.012 min−1, respectively. Complementary first-principles Density Functional Theory (DFT) and scavenging studies revealed the chemical picture and influence of the O2−, and photogenerated H+ from NiO nanobelts in the photocatalytic degradation of organic dyes. These studies corroborate the use of the NiO nanobelts in the stable and eco-friendly photocatalytic degradation activities of a wide range of organic pollutants.
UR - http://www.scopus.com/inward/record.url?scp=85092388775&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85092388775&partnerID=8YFLogxK
U2 - 10.1016/j.jallcom.2020.157337
DO - 10.1016/j.jallcom.2020.157337
M3 - Article
AN - SCOPUS:85092388775
SN - 0925-8388
VL - 855
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
M1 - 157337
ER -