Pub Date : 2019-06-01DOI: 10.4208/JAMS.021519.031019A
Hanfei Zhang
Hydrogen evolution reaction (HER) is long considered as a promising chemical reaction that can produce the clean fuel hydrogen to resolve the energy crisis and environmental pollution. Herein, we report the in situ growth of Co-Ni-Se network on a 3D porous Ni foam support (Co-Ni-Se/NF) as an efficient electrocatalyst for HER. The obtained Co-Ni-Se/NF electrode exhibits high HER activity that only needs a low overpotential of 106 mV at 10 mA cm -2 .
析氢反应一直被认为是一种很有前途的化学反应，它可以生产出清洁的氢燃料，以解决能源危机和环境污染。本文中，我们报道了在三维多孔镍泡沫载体(Co-Ni-Se/NF)上原位生长的Co-Ni-Se网络作为HER的有效电催化剂。所得的Co-Ni-Se/NF电极在10 mA cm -2下仅需106 mV的过电位，就具有较高的HER活性。
{"title":"Integrated Co-Ni-Se network on Ni foam as an efficient electrocatalyst for Alkaline Hydrogen Evolution","authors":"Hanfei Zhang","doi":"10.4208/JAMS.021519.031019A","DOIUrl":"https://doi.org/10.4208/JAMS.021519.031019A","url":null,"abstract":"Hydrogen evolution reaction (HER) is long considered as a promising chemical reaction that can produce the clean fuel hydrogen to resolve the energy crisis and environmental pollution. Herein, we report the in situ growth of Co-Ni-Se network on a 3D porous Ni foam support (Co-Ni-Se/NF) as an efficient electrocatalyst for HER. The obtained Co-Ni-Se/NF electrode exhibits high HER activity that only needs a low overpotential of 106 mV at 10 mA cm -2 .","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2019-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77688043","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2019-06-01DOI: 10.4208/JAMS.022519.032219A
Mengjie Zhang
The development of efficient catalysts for the hydrogen evolution reaction (HER) is of extreme importance for future renewable energy systems. In this work, we report on the synthesis of a novel hybrid electrode that boracic nanospheres grown on the top of some NiCo2O4 nanowires with nickel foam as the baseboard(B-NiCo2O4/NF). Due to this unique structural features, the electrocatalyst has a good activity for HER, which needs overpotential of 150 mV to afford the current density of 10 mA cm -2 , the catalytic activity is maintained for at least 18 h. This work provides a promising methodology for the designing and fabricating highly efficient boracic catalysts for HER.
开发高效的析氢反应催化剂对未来的可再生能源系统具有极其重要的意义。本文报道了以泡沫镍为基板，在NiCo2O4纳米线上生长硼酸纳米球的新型杂化电极(B-NiCo2O4/NF)的合成。由于这种独特的结构特征，电催化剂对HER具有良好的活性，需要150 mV的过电位才能提供10 mA cm -2的电流密度，催化活性保持至少18 h。本研究为设计和制造高效的HER硼酸催化剂提供了一种有前途的方法。
{"title":"B-NiCo2O4/NF as an efficient electrocatalyst for HER","authors":"Mengjie Zhang","doi":"10.4208/JAMS.022519.032219A","DOIUrl":"https://doi.org/10.4208/JAMS.022519.032219A","url":null,"abstract":"The development of efficient catalysts for the hydrogen evolution reaction (HER) is of extreme importance for future renewable energy systems. In this work, we report on the synthesis of a novel hybrid electrode that boracic nanospheres grown on the top of some NiCo2O4 nanowires with nickel foam as the baseboard(B-NiCo2O4/NF). Due to this unique structural features, the electrocatalyst has a good activity for HER, which needs overpotential of 150 mV to afford the current density of 10 mA cm -2 , the catalytic activity is maintained for at least 18 h. This work provides a promising methodology for the designing and fabricating highly efficient boracic catalysts for HER.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2019-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82342370","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2019-06-01DOI: 10.4208/JAMS.010819.022419A
Qi He
Electrochemical water splitting has been known as a promising and environmental approach to produce hydrogen by avoiding relying on fossil fuels. Unfortunately, the efficient and large-scale H2 production is still hindered by the sluggish kinetics of the oxygen evolution reaction (OER) at the anode side of a water electrolyzer. Herein, we report a novel amorphous sulfide doped cobalt oxide (amorphous Co-S-O) nanosphere as an efficient electrocatalyst for OER. The Co-S-O electrode exhibits high HER activity and good
{"title":"Sulfide doped cobalt oxide nanosphere as a highly efficient electrocatalyst for oxygen evolution reaction","authors":"Qi He","doi":"10.4208/JAMS.010819.022419A","DOIUrl":"https://doi.org/10.4208/JAMS.010819.022419A","url":null,"abstract":"Electrochemical water splitting has been known as a promising and environmental approach to produce hydrogen by avoiding relying on fossil fuels. Unfortunately, the efficient and large-scale H2 production is still hindered by the sluggish kinetics of the oxygen evolution reaction (OER) at the anode side of a water electrolyzer. Herein, we report a novel amorphous sulfide doped cobalt oxide (amorphous Co-S-O) nanosphere as an efficient electrocatalyst for OER. The Co-S-O electrode exhibits high HER activity and good","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2019-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73505218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-06-01DOI: 10.4208/JAMS.050818.072418A
Chaofan Sun
The effect of propenyl group on the antioxidant activity of p-cresol and its derivatives were investigated in gas and solvent phases by using density functional theory (DFT) method. Three accepted antioxidant mechanisms, including hydrogen atom transfer (HAT), single-electron transfer followed by proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET), were considered to explore which mechanism p-cresol and its derivatives preferred to in different environments. The bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA) and electron transfer enthalpy (ETE), closely related to the above three antioxidant mechanisms, were calculated systematically. The obtained results indicate that the antioxidant process of studied compounds prefers to the SET-PT and SPLET mechanism in gas phase and polar solvents, respectively. Meaningfully, the introduction of the propenyl group into the molecular structure can reduce the PA values and then improve the antioxidant activity of the studied compounds, which can provide theoretical guidance for the synthesis of novel antioxidants in the experiment.
{"title":"Theoretical investigation on the antioxidant activity of p-cresol and its derivatives: Effects of propenyl group and solvents","authors":"Chaofan Sun","doi":"10.4208/JAMS.050818.072418A","DOIUrl":"https://doi.org/10.4208/JAMS.050818.072418A","url":null,"abstract":"The effect of propenyl group on the antioxidant activity of p-cresol and its derivatives were investigated in gas and solvent phases by using density functional theory (DFT) method. Three accepted antioxidant mechanisms, including hydrogen atom transfer (HAT), single-electron transfer followed by proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET), were considered to explore which mechanism p-cresol and its derivatives preferred to in different environments. The bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA) and electron transfer enthalpy (ETE), closely related to the above three antioxidant mechanisms, were calculated systematically. The obtained results indicate that the antioxidant process of studied compounds prefers to the SET-PT and SPLET mechanism in gas phase and polar solvents, respectively. Meaningfully, the introduction of the propenyl group into the molecular structure can reduce the PA values and then improve the antioxidant activity of the studied compounds, which can provide theoretical guidance for the synthesis of novel antioxidants in the experiment.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74743037","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-06-01DOI: 10.4208/JAMS.081818.093018A
Qiushuang Xu
{"title":"Theoretical calculations for spectroscopic constants and anharmonic force field of N2CO","authors":"Qiushuang Xu","doi":"10.4208/JAMS.081818.093018A","DOIUrl":"https://doi.org/10.4208/JAMS.081818.093018A","url":null,"abstract":"","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84277311","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-06-01DOI: 10.4208/jams.102518.113018a
Bing Liu
{"title":"Can the fluorescence quantum yield be enhanced by introducing the benzene ring to the blue fluorescent protein chromophore?","authors":"Bing Liu","doi":"10.4208/jams.102518.113018a","DOIUrl":"https://doi.org/10.4208/jams.102518.113018a","url":null,"abstract":"","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81454060","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-06-01DOI: 10.4208/jams.120518.123018a
Jiawei Gao
PRODAN derivatives would be a potential probe molecules. The hydrogen bond effects in PRODAN derivatives on excited state in methanol solvent have some significance to explain their dynamic experiments. In this paper, we have presented a theoretical investigation into the influence of hydrogen bonding on the structural and spectral properties of PRODAN derivative (1a) and methanol complexes using time dependent density functional theory. The focused work is the structures and vibrational spectra of PRODAN derivative (1a) hydrogen bonding compounds in methanol solvent. It was observed that the distances of hydrogen bonding between derivative and methanol molecule in complexes shortened in the S1 state. The results suggested that the behavior and effect of hydrogen bonds increased in the excited proceed. In addition, the IR vibrational spectra of PRODAN-1a-MeOH complex occurred shift in the S1 state. As a consequence, the hydrogen bonding of PRODAN derivative (1a) could play a role in the geometries and electronic spectra in excited state.
{"title":"New insight into the hydrogen bond effects in one of PRODAN derivatives (1a) on excited state in methanol solvent","authors":"Jiawei Gao","doi":"10.4208/jams.120518.123018a","DOIUrl":"https://doi.org/10.4208/jams.120518.123018a","url":null,"abstract":"PRODAN derivatives would be a potential probe molecules. The hydrogen bond effects in PRODAN derivatives on excited state in methanol solvent have some significance to explain their dynamic experiments. In this paper, we have presented a theoretical investigation into the influence of hydrogen bonding on the structural and spectral properties of PRODAN derivative (1a) and methanol complexes using time dependent density functional theory. The focused work is the structures and vibrational spectra of PRODAN derivative (1a) hydrogen bonding compounds in methanol solvent. It was observed that the distances of hydrogen bonding between derivative and methanol molecule in complexes shortened in the S1 state. The results suggested that the behavior and effect of hydrogen bonds increased in the excited proceed. In addition, the IR vibrational spectra of PRODAN-1a-MeOH complex occurred shift in the S1 state. As a consequence, the hydrogen bonding of PRODAN derivative (1a) could play a role in the geometries and electronic spectra in excited state.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87924173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-06-01DOI: 10.4208/JAMS.100818.112418A
Liming Chen
A novel biochemical sensor based on molecular imprinted technology was built through electropolymerization. One of the keystones of the technology is the discovery and application of new conductive polymer. Herein, a new conductive ferrocenyl chalcone derivative: [1-Oxo-3-(3-thienyl)-2-propen1-yl] ferrocene (OTPylFc) was synthesized and characterized by nuclear magnetic resonance (NMR) and finally adopted in the technology. The OTPylFc and pyrrole mixture was eletropolymerized in this work and showed satisfying result in improving current peaks. The linear relationship was 1.729× 10 -6 M to 6.916 × 10 -4 M. It is believed that the structure and their conductive analogs formed co-polymers would have a promising prospect in future research.
利用电聚合技术构建了一种基于分子印迹技术的新型生化传感器。该技术的关键之一是新型导电聚合物的发现和应用。本文合成了一种新的导电二茂铁基查尔酮衍生物:[1-氧-3-(3-噻吩基)-2-丙烯-基]二茂铁(OTPylFc)，并通过核磁共振(NMR)对其进行了表征，最终应用于该技术。本研究将OTPylFc和吡咯混合物电聚合，在改善电流峰方面取得了令人满意的效果。线性关系为1.729× 10 -6 M ~ 6.916 × 10 -4 M，认为该结构及其导电类似物形成的共聚物具有良好的研究前景。
{"title":"A novel imprinted electrochemical sensor for dopamine determination based on electron conductivity enhanced by ferrocenyl chalcone derivative film","authors":"Liming Chen","doi":"10.4208/JAMS.100818.112418A","DOIUrl":"https://doi.org/10.4208/JAMS.100818.112418A","url":null,"abstract":"A novel biochemical sensor based on molecular imprinted technology was built through electropolymerization. One of the keystones of the technology is the discovery and application of new conductive polymer. Herein, a new conductive ferrocenyl chalcone derivative: [1-Oxo-3-(3-thienyl)-2-propen1-yl] ferrocene (OTPylFc) was synthesized and characterized by nuclear magnetic resonance (NMR) and finally adopted in the technology. The OTPylFc and pyrrole mixture was eletropolymerized in this work and showed satisfying result in improving current peaks. The linear relationship was 1.729× 10 -6 M to 6.916 × 10 -4 M. It is believed that the structure and their conductive analogs formed co-polymers would have a promising prospect in future research.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76825502","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-06-01DOI: 10.4208/JAMS.111518.122818A
H. Jia
Cytochrome P450 2A6 (CYP2A6) substrate database constitute a potential class of disease related molecules as well as therapeutic molecules, primarily expressed in liver and lungs. The prediction of CYP2A6related metabolism is of great interest. In this study, a docking protocol was presented which made use of poses of known substrate to help guide the configurational search and to rank predicted poses of test substrates. As a result, a 68% success rate was obtained. Predicting ideal configurations of compound would make significant impact on screening potential substrate, as the predicted bound conformations of 3 Tanshinone IIa(CYP2A6 substrate) analogues revealed differences among them and the inappropriate characteristic to be selected as substrates which was confirmed experimently.
{"title":"Configurational Prediction Of CYP2A6 Substrate Would Guide The Screening Of Potential Substrate","authors":"H. Jia","doi":"10.4208/JAMS.111518.122818A","DOIUrl":"https://doi.org/10.4208/JAMS.111518.122818A","url":null,"abstract":"Cytochrome P450 2A6 (CYP2A6) substrate database constitute a potential class of disease related molecules as well as therapeutic molecules, primarily expressed in liver and lungs. The prediction of CYP2A6related metabolism is of great interest. In this study, a docking protocol was presented which made use of poses of known substrate to help guide the configurational search and to rank predicted poses of test substrates. As a result, a 68% success rate was obtained. Predicting ideal configurations of compound would make significant impact on screening potential substrate, as the predicted bound conformations of 3 Tanshinone IIa(CYP2A6 substrate) analogues revealed differences among them and the inappropriate characteristic to be selected as substrates which was confirmed experimently.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89029593","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-06-01DOI: 10.4208/JAMS.081918.101518A
Kaijun Shu
We theoretically study the photofragmentation reaction of the hydrogen molecular ion by a single intense ultrashort laser pulse. Simulation results obtained from numerical solutions of time-dependent Schrödinger equations show that quantum interference patterns are constructed in the photofragment spectra and the induced angular distributions of photofragments are sensitive to the wavelength of the laser pulse. These phenomena are successfully explained by using the concept of the light-induced conical
{"title":"Angular distributions of molecular photofragments by intense ultrashort laser pulses","authors":"Kaijun Shu","doi":"10.4208/JAMS.081918.101518A","DOIUrl":"https://doi.org/10.4208/JAMS.081918.101518A","url":null,"abstract":"We theoretically study the photofragmentation reaction of the hydrogen molecular ion by a single intense ultrashort laser pulse. Simulation results obtained from numerical solutions of time-dependent Schrödinger equations show that quantum interference patterns are constructed in the photofragment spectra and the induced angular distributions of photofragments are sensitive to the wavelength of the laser pulse. These phenomena are successfully explained by using the concept of the light-induced conical","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74391127","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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