Article
Energy & Fuels
Li-Yuan Wu, Meng-Ran Zhang, You-Xiang Feng, Wen Zhang, Min Zhang, Tong-Bu Lu
Summary: This study synthesized 2D MHP nanosheets for use as photocatalysts in CO2 reduction reactions, demonstrating improved stability and performance. By modulating the halide component, these nanosheets achieved a significantly higher electron consumption rate compared to traditional MHP NCs.
Article
Chemistry, Multidisciplinary
Xiuling Ji, Yaju Xue, Zhuang Li, Yanrong Liu, Lei Liu, Peter Kamp Busk, Lene Lange, Yuhong Huang, Suojiang Zhang
Summary: The use of ionic liquids as solvents and enzyme stabilizers significantly enhances CO2 conversion rates, providing a new strategy for efficient bioactivation of CO2. By creating a specific ionozyme, key intermediates are formed, enzyme structure is stabilized, and hydride transfer is facilitated, making it an ideal starting point for sustainable carbon cycles.
Article
Chemistry, Physical
Zhen-Yu Chen, Qin-Long Hong, Hai-Xia Zhang, Jian Zhang
Summary: Improving the stability and charge transportation efficiency of lead halide perovskites is crucial for practical photocatalytic applications. A microporous boron imidazolate framework (BIF-122-Co) was designed and synthesized to encapsulate CsPbBr3 perovskite, enhancing the charge separation process in photocatalytic CO2 reduction reaction. This work offers a guide for exploring excellent perovskite/metal-organic framework (MOF) composites.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Chemistry, Physical
Xin Zhou, Xin Zhang, Penghui Ding, Kang Zhong, Jinman Yang, Jianjian Yi, Qingsong Hu, Ganghua Zhou, Xiaozhi Wang, Hui Xu, Xingwang Zhu
Summary: Highly active, low-cost, and stable photocatalysts are crucial for achieving a greener future. This study enhances the photocatalytic efficiency and CO2 reduction properties of graphitic carbon nitride by changing its structure.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Chemistry, Physical
Lingkai Cui, Lanqing Hu, Qianqian Shen, Xuguang Liu, Husheng Jia, Jinbo Xue
Summary: In this work, three-dimensional porous Cu2O with dendrite structure was prepared by electrodeposition combined with subsequent thermal oxidation, which showed high photocatalytic performance and anti-photocorrosion properties, improving the efficiency of CO2 reduction.
APPLIED SURFACE SCIENCE
(2022)
Article
Engineering, Environmental
K. Yogesh Kumar, L. Parashuram, M. K. Prashanth, H. Shanavaz, C. B. Pradeep Kumar, V. S. Anusuya Devie, Fahd Alharethy, Byong-Hun Jeon, M. S. Raghu
Summary: This study focuses on the bandgap tailoring of ternary metal sulfide ZnIn2S4 (ZIS) with two-dimensional boroncarbonitride (BCN), and its effectiveness in the reduction of atmospheric CO2. The ZIS/BCN-1 heterostructure showed efficient photocatalytic activity for CO2 reduction under visible light, producing carbon monoxide and methane gas. The choice of sacrificial agent, with triethanolamine (TEOA) being the most effective, also influenced the activity. The study provides insights into the mechanism of photocatalysis and highlights the stability of ZIS/BCN-1.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Physical
Yuxin Xie, Chenghao Yao, Lei Li, Zhan Lin
Summary: We present two viologen-based metal-organic frameworks (M-VOF, where M = Co and Ni) as ideal platforms for photocatalytic CO2 reduction. Co-VOF exhibits a high CO evolution rate of 458.66 μmol g(-1) h(-1) under light irradiation, while Ni-VOF provides a CO evolution rate of 52.33 μmol g(-1) h(-1) with superior durability. Experimental studies reveal that the viologen-based frameworks play an important role in the transfer and separation of charge carriers in the catalytic system.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Dawei Yu, Weiran Gong, Xinyu Zhi, Yang Wu, Xin Gao, Huinan Che, Yanhui Ao
Summary: In this study, ultrathin g-C3N4 nanosheets with high H2O2 generation rate were successfully prepared by modifying the g-C3N4 precursor with iodine ions. Moreover, excited states calculations revealed that the modified nanosheets exhibited better O-2 activation ability. This study is of great importance for understanding the mechanism of photocatalytic H2O2 production and exploring the photocatalytic applications of other semiconductors.
CATALYSIS SCIENCE & TECHNOLOGY
(2022)
Review
Chemistry, Multidisciplinary
Abhishek Dey
Summary: Reducing CO2 selectively to a specific C1 product is challenging due to similar thermodynamic reduction potentials for different CO2 reductions. Inspired by nickel CO dehydrogenase (Ni-CODH), the use of bimetallic iron porphyrins bridged by a urea moiety enables fast and selective reduction of CO2 to CO. The mechanism appears to mimic Ni-CODH, where one metal binds and reduces CO2 while the other stabilizes the reduced species and facilitates C-O bond cleavage.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Engineering, Chemical
Lei Yuan, Leihao Zhang, Guilin Li, Shaojuan Zeng, Qizhou Xue, Chongyang Jiang, Xiangping Zhang
Summary: This study presents a novel electrolyte for efficient electroreduction of CO2 to oxalate, achieving high Faradaic efficiency and oxalate formation rate. The significant performance is attributed to the strong interaction energies of phenoxy and nitrile groups with CO2 molecules, facilitating CO2 activation and subsequent dimerization into C2O4 (2-) at a lower energy barrier.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Nanoscience & Nanotechnology
Lihong Yin, Zhiqiang Li, Jinxian Feng, Pengfei Zhou, Lulu Qiao, Di Liu, Zhibin Yi, Weng Fai Ip, Guangfu Luo, Hui Pan
Summary: In this study, a Cu-CuInO2 composite catalyst was designed for electrochemical CO2 reduction reaction (e-CO2RR). The catalyst exhibited high selectivity and stability, attributed to the CuInO2 nanoparticles. Experimental and theoretical results confirmed that CuInO2 nanoparticles offer a facile catalyst for e-CO2RR with high selectivity and stability.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Review
Chemistry, Multidisciplinary
Aoni Xu, Nitish Govindarajan, Georg Kastlunger, Sudarshan Vijay, Karen Chan
Summary: In this paper, the effects of electrolyte on electrochemical CO2 reduction (eCO2R) are reviewed and the influences of cations, anions and pH on the reaction activity are summarized. The electrolyte affects the eCO2R activity by influencing the reaction intermediates, blocking active sites and tuning the local environment. However, the existing models are not able to predict the experimental trends accurately and further research and development are needed.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Xu-Zhe Wang, Shu-Lin Meng, Jia-Yi Chen, Hai-Xu Wang, Yang Wang, Shuai Zhou, Xu-Bing Li, Rong-Zhen Liao, Chen-Ho Tung, Li-Zhu Wu
Summary: The bis(pyridyl)amine-bipyridine-iron(II) framework (Fe(BPAbipy)) complexes 1-3 exhibit a multistep nature in CO2 reduction, with Fe-CO formation being the rate-determining step for selective CO2-to-CO reduction. Certain functional groups, such as the pendant alpha-OH group, play key roles in initiating H-2 evolution. This catalyst system shows promise for robust CO2 reduction by photocatalysis through advanced multi-electron and multi-proton transfer processes.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Huimin Liu, Xiuyao Lang, Chao Zhu, Janis Timoshenko, Martina Ruescher, Lichen Bai, Nestor Guijarro, Haibo Yin, Yue Peng, Junhua Li, Zheng Liu, Weichao Wang, Beatriz Roldan Cuenya, Jingshan Luo
Summary: This study demonstrates a novel electrocatalyst for the electrochemical nitrate reduction reaction (NITRR), which can efficiently produce ammonia with high efficiency. The synergistic catalytic cooperation between Rh and Cu sites enables high activity and high yield of ammonia production.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Nanoscience & Nanotechnology
Purashri Basyach, Pankaj Kumar Prajapati, Shahnaz S. Rohman, Karanika Sonowal, Lisamoni Kalita, Anil Malik, Ankur K. Guha, Suman L. Jain, Lakshi Saikia
Summary: This work presents a unique approach for CO2 reduction to methanol, amine oxidation to imine, and photocatalytic H2O2 production using a heterojunction photocatalyst. The synthesized ZnIn2S4/Ni12P5/g-C3N4 (NCZ) photocatalyst exhibited superior photocatalytic performance due to the formation of a heterojunction and the reduced band gap.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Zhenlian Chen, Bjoern Schwarz, Xianhui Zhang, Wenqiang Du, Lirong Zheng, Ailing Tian, Ying Zhang, Zhiyong Zhang, Xiao Cheng Zeng, Zhifeng Zhang, Liyuan Huai, Jinlei Wu, Helmut Ehrenberg, Deyu Wang, Jun Li
Summary: This study provides experimental evidence of peroxo species formed and confined in silicate cathodes at high voltage, while Co2+/Co3+ redox dominates at low voltage. These findings offer important insights for the rational design of high-energy-density cathodes.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Ravindra B. Weerasooriya, Jonathan L. Gesiorski, Abdulaziz Alherz, Stefan Ilic, George N. Hargenrader, Charles B. Musgrave, Ksenija D. Glusac
Summary: Even with the discovery of an ideal hydride donor, the conversion of CO2 to formate still faces sluggish kinetics. This suggests that the conventional hydride transfer mechanism may not be suitable for solar conversion of CO2 to formate.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Qinfu Zhao, Lei Chen, Bingbing Suo, Zhiyong Zhang, Dan Deng, Bo Zhou, Haiyan Zhu, Qi Song
Summary: Inspired by alkaline metal borohydrides and organic-inorganic hybrid perovskite, a complex structure of (CH3NH3)BH4 with high hydrogen capacity is predicted. Through analysis of electronic structures, it is concluded that (CH3NH3)BH4 can be synthesized by a substitution reaction. The structural symmetries, elastic constants, and electronic properties of (CH3NH3)BH4 are investigated, showing strong elastic anisotropy and the influence of a planar dihydrogen bonding network on the dehydrogenation reaction. The proposed dehydrogenation process of (CH3NH3)BH4 via intermediate compounds suggests that it can decompose spontaneously, similar to ammonium borohydride.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Nicholas R. Singstock, Jessica C. Ortiz-Rodriguez, Joseph T. Perryman, Christopher Sutton, Jesus M. Velazquez, Charles B. Musgrave
Summary: The Chevrel phase (CP) is a promising class of molybdenum chalcogenides, and a new machine-learned descriptor (H-delta) has been developed to rapidly and accurately assess CP stability. This approach successfully synthesized underexplored tellurides CPs and confirmed their preference for cation channel site occupation, showing potential for accelerating the discovery of synthesizable materials within a sparse class.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Polymer Science
Kangmin Kim, Jasmine Sinha, Jeffrey W. Stansbury, Charles B. Musgrave
Summary: A new visible DCPI was developed with superior photo- and dark-curing efficiencies, offering new application opportunities in RPP, especially in cases involving highly light attenuating resins, surfaces with irregular features, and production lines where continued dark-curing downstream of light activation enhances efficiencies.
Article
Chemistry, Physical
Samantha L. Millican, Jacob M. Clary, Charles B. Musgrave, Stephan Lany
Summary: This study investigates the redox mediating defect mechanism of solar thermochemical hydrogen production candidate material Hercynite using first-principles calculations. The results show the importance of defect interactions and suggest that oxygen defect entropy can positively influence the expansion of the thermodynamic window. This study is significant for guiding the discovery and design of suitable oxides.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Physical
Samantha L. Millican, Ann M. Deml, Meagan Papac, Andriy Zakutayev, Ryan O'Hayre, Aaron M. Holder, Charles B. Musgrave, Vladan Stevanovic
Summary: This paper presents a new method for accurately predicting defect concentrations in complex oxides, taking into account atomic and magnetic disorder as well as effects beyond the dilute defect limit. Using this method, the predicted defect concentrations are in good agreement with experimental values.
CHEMISTRY OF MATERIALS
(2022)
Article
Dentistry, Oral Surgery & Medicine
Kangmin Kim, Alexis Mascarenas, Charles B. Musgrave, Jeffrey W. Stansbury
Summary: The study demonstrates a spontaneous redox polymerization process at the adhesive-composite interface to improve bonding prior to composite photocure. By providing time for passive interfacial diffusion of benzoyl peroxide into the aromatic amine-containing composite, redox-initiated interfacial polymerization can occur, leading to a significant increase in micro-tensile bond strength between the adhesive and composite.
Article
Materials Science, Multidisciplinary
Sarah K. Bull, Theodore Champ, Sai Raj, Alan W. Weimer, Charles B. Musgrave
Summary: Density functional theory was used to screen refractory materials as high-temperature hydrogen permeation barriers. The study calculated activation energies and analyzed the properties of diffusing hydrogen atoms in the materials. Experimental evaluation confirmed the resistance of some nitride materials to nitrogen loss at high temperatures. This research provides theoretical support for effective hydrogen barriers at high temperatures.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Chemistry, Physical
Yousef A. Alsunni, Abdulaziz W. Alherz, Charles B. Musgrave
Summary: The study reports the results of modeling CO2 reduction to CO over Ag(110) and Cu(211) surfaces at different applied potentials using GC-DFT, showing that the geometries of reacting systems and Helmholtz free energies strongly depend on the applied potential, contradicting the CHE approach. It demonstrates GC-DFT's ability to predict the effect of the applied potential on adsorbate geometry and evaluate possible reaction mechanisms under different applied potentials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Zachary-L Bare, Ryan N. Morelock, Charles B. Musgrave
Summary: A high-throughput computational framework is used to identify novel multinary perovskite redox mediators, specifically Gd-containing perovskite oxide compositions that split water. The framework employs empirical approaches to evaluate material stabilities, electronic properties, and oxygen vacancy thermodynamics. By applying this computational scheme, 83 promising Gd-containing perovskite oxides are discovered, with three exhibiting catalytic activity in splitting water.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Physical
Ryan J. Morelock, Zachary J. L. Bare, Charles B. Musgrave
Summary: In this study, a parameterization framework based on the bond-valence method (BVM) was developed, which captures the relative stabilities computed by density functional theory (DFT) using the BVM global instability index (GII). The framework was tested against a dataset of 188 experimentally observed perovskite oxides and showed improved accuracy in identifying the ground state structures.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Multidisciplinary
Nicholas R. Singstock, Charles B. Musgrave
Summary: By simulating the nitrogen reduction reaction mechanism on Fe2Mo6S8, the reasons for its high activity and selectivity are revealed, and new principles for designing stable multinary electrocatalysts for other reactions are proposed.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Paige Brimley, Hussain Almajed, Yousef Alsunni, Abdulaziz W. Alherz, Zachary J. L. Bare, Wilson A. Smith, Charles B. Musgrave
Summary: This study uses Grand Canonical Density Functional Theory (GC-DFT) to model the electrochemical CO2 reduction process over metal-and nitrogen-doped graphene catalysts (MNCs) and includes the effects of the applied potential. The results predict effective catalysis of CO2R by Sc, Ti, Co, Cu, and Zn-N4Cs at moderate to large reducing potentials. The GC-DFT-computed density of states analysis demonstrates the critical role of adsorbed *CO2- anion in CO2R activation.
Article
Chemistry, Physical
Qinfu Zhao, Jianpeng Guo, Mengyu Su, Bingbing Suo, Haiyan Zhu, Bo Zhou, Zhiyong Zhang, Qi Song
Summary: This study considers the influence of attempt frequency on ionic conductivity, calculates the attempt frequencies of carrier migrations in Na3OBH4 and Na3OBr using density functional theory, and investigates the effect of substituting Br- with the [BH4](-) anion on the conductivity of sodium cations.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)