Quantitative structure–property relationship of the photoelectrochemical oxidation of phenolic pollutants at modified nanoporous titanium oxide using supervised machine learning
Literature Information
Jesse S. Dondapati, Aicheng Chen
Here we report on an advanced photoelectrochemical (PEC) oxidation of 22 phenolic pollutants based on modified nanoporous TiO2, which was directly grown on a titanium substrate electrochemically. Their degradation rate constants were experimentally determined and their physicochemical properties were computaionally calculated. The quantitative structure–property relationship (QSPR) was elucidated by employing multiple linear regression (MLR) method. A supervised machine learning approach was employed to build QSPR models. The high predictive abilities of the QSPR model were validated via leave-one-out (LOO) method and a strict regimen of statistical validation tests. The significant descriptors identified in the QSPR Model for the phenolic compounds were also assessed using a typical dye pollutant Rhodamine B, further confirming the high effectiveness and predictability of the optimized model. Our study has shown that the integrated effect of the structural, hydrophobic and topological properties along with electronic property should be considered in order to design an efficient PEC catalytic approach for environmental applications.
Related Literature
Aza-Michael versus aminolysis reactions of glycerol carbonate acrylate
Nohra Bassam, Candy Laure, Blanco Jean-François, Raoul Yann, Mouloungui Zephirin
DOI: 10.1039/C3GC37054B
Performance enhancement of a self-biased n-ZnO microwire/p-GaN heterojunction ultraviolet photodetector incorporating Ag nanowires
Yulan Xie, Peng Wan, Mingming Jiang, Yang Liu, Daning Shi, Caixia Kan
DOI: 10.1039/D2CE01084D
Near-unity electrochemical conversion of nitrate to ammonia on crystalline nickel porphyrin-based covalent organic frameworks
Mingzi Sun
DOI: 10.1039/D2EE02647C
Conversion of glucose and cellulose into value-added products in water and ionic liquids
Jinliang Song, Honglei Fan, Jun Ma, Buxing Han
DOI: 10.1039/C3GC41141A
The first crystal structure of a monomeric phenoxyl radical: 2,4,6-tri-tert-butylphenoxyl radical
Virginia W. Manner, Todd F. Markle, John H. Freudenthal, Justine P. Roth, James M. Mayer
DOI: 10.1039/B712872J
Temperature driven charge transfer process in quantum confined two-dimensional Mn-doped CsPbBr3 perovskite nanoplatelets
Kaliyamoorthy Justice Babu, Ayushi Shukla, Gurpreet Kaur, Arshdeep Kaur, Himanshu Bhatt
DOI: 10.1039/D2CC05142G
Engineering the outcome of cofermentation processes by altering the feedstock sugar-to-protein ratio
R. Bevilacqua, M. Mauricio-Iglesias, S. Balboa, J. M. Lema, M. Carballa
DOI: 10.1039/D2EW00144F
Machine learning for non-additive intermolecular potentials: quantum chemistry to first-principles predictions
Richard S. Graham, Richard J. Wheatley
DOI: 10.1039/D2CC01820A
An alloy small molecule acceptor for green printing organic solar cells overcoming the scaling lag of efficiency
Ji Wan, Yao Wu, Rui Sun, Jiawei Qiao, Xiaotao Hao, Jie Min
DOI: 10.1039/D2EE03134E
Electronic Ni–N interaction enhanced reductive amination on an N-doped porous carbon supported Ni catalyst
Wenjing Song, Yujie Wan, Yuefeng Li, Xin Luo, Weiping Fang, Quanxing Zheng, Pengfei Ma, Jianping Zhang, Weikun Lai
DOI: 10.1039/D2CY01551J
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














