Article
Chemistry, Physical
Sayan Banerjee, Arvin Kakekhani, Robert B. Wexler, Andrew M. Rappe
Summary: This study investigates the CO2 reduction mechanism on Ni2P using density functional theory calculations, revealing the reaction pathway and key steps. It identifies essential factors for improving product selectivity and activity, providing insights for exploring the design space of materials for electrocatalytic processes.
Article
Chemistry, Physical
Jinze Liu, Ling Cheng, Yating Wang, Rongzhen Chen, Chuqian Xiao, Xiaodong Zhou, Yihua Zhu, Yuhang Li, Chunzhong Li
Summary: This study successfully fabricated an electrochemically stable Cu2O catalyst and found that Cu+ species play a role in promoting C-C coupling during CO2 reduction. Furthermore, coating with AgOx clusters enhances the ethylene yield.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Chemistry, Multidisciplinary
Pan-Pan Guo, Zhen-Hong He, Shao-Yan Yang, Weitao Wang, Kuan Wang, Cui-Cui Li, Yuan-Yuan Wei, Zhao-Tie Liu, Buxing Han
Summary: In this study, Cu-Zr bimetallic catalysts were prepared and evaluated for CO2 reduction reaction. Among them, the Cu-Zr catalyst showed excellent ethene production rate and high current density in 0.1 M KCl electrolyte. Experimental and computational analysis revealed that the interface interaction between Zr and Cu contributes to the enhanced performance of the catalyst.
Article
Chemistry, Physical
Minki Jun, Changmo Kwak, Si Young Lee, Jinwhan Joo, Ji Min Kim, Do Jin Im, Min Kyung Cho, Hionsuck Baik, Yun Jeong Hwang, Heejin Kim, Kwangyeol Lee
Summary: This study reports the synthesis of a unique hierarchical structure of Cu2O with multiple stepped surfaces via flow chemistry. The hierarchical Cu2O structure facilitates C-C bond formation and enhances ethylene production during CO2 electrochemical reduction.
Article
Chemistry, Physical
Sudarshan Vijay, Wen Ju, Sven Bruckner, Sze-Chun Tsang, Peter Strasser, Karen Chan
Summary: The study investigates the activity of transition metals, metal-nitrogen-doped carbon catalysts, and supported phthalocyanine in the CO2 electroreduction to CO, and presents a unified mechanistic picture. It is found that MNCs have similar electron transfer properties to TMs in CO2 conversion, but can be limited by either CO2 star adsorption or proton-electron transfer reactions. The increased activity of MNC catalysts is attributed to the stabilization of larger adsorbate dipoles due to their discrete and narrow d states.
Review
Chemistry, Physical
Tu N. Nguyen, Jiaxun Guo, Ashwini Sachindran, Fengwang Li, Ali Seifitokaldani, Cao-Thang Dinh
Summary: Electrochemical reduction of CO2 to ethanol is a promising solution for greenhouse gas mitigation and utilizing intermittent renewable energy sources. Challenges lie in low energy efficiency, inferior stability, and discouraging selectivity in current electrocatalytic systems.
JOURNAL OF MATERIALS CHEMISTRY A
(2021)
Article
Chemistry, Physical
Ling Guo, Sibei Guo
Summary: Utilizing atomically isolated transition metal-N-4 sites anchored on porphyrin framework as molecular catalysts for eCO(2)RR is a promising approach for designing low-cost, highly efficient, and durable electrocatalysts. These catalysts offer a better understanding of the CO2 reduction mechanism and show potential as highly active and selective catalysts for carbon monoxide, formic acid, methane, and methanol production, while suppressing the competing hydrogen evolution reaction. Among different TM/PRF materials, Ta/PRF and W/PRF demonstrate selective production of CH3OH at low overpotentials, while Ti/PRF is highly selective towards CH4 production with reduced overpotential, outperforming most known electrodes.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Nanoscience & Nanotechnology
Yating Wang, Ling Cheng, Wangxin Ge, Yihua Zhu, Jie Zhang, Rongzhen Chen, Ling Zhang, Yuhang Li, Chunzhong Li
Summary: Scientists have localized nanosized Cu2O on three different carbon-based substrates with different charge-promotion effects, and found that these effects can increase the faradaic efficiency (FE) for C2 products. Among them, positively charged boron-doped graphene (BG) has the highest FE, followed by negatively charged nitrogen-doped graphene (NG), and weakly negatively charged reduced graphene oxide (rGO) has the lowest FE.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Michael Filippi, Tim Moeller, Liang Liang, Peter Strasser
Summary: This work investigates the impact of catholyte flow compartment design and catholyte bubble flow characteristics on the electrocatalytic reactivity and product selectivity of a gas diffusion electrode inside a CO2 flow cell electrolyzer. The findings suggest that a homogenous fluid velocity distribution combined with fluid velocity in the range of 0.1-0.01 m/s is optimal for high yields in C2+ products at high current densities. The study also highlights the importance of gas bubble dynamics and local pH, which are influenced by the design architecture. The authors propose a hydrodynamic volcano model to explain the competition between bubble release rate and local pH. This work provides valuable insights for improving the performance of CO2 electroreduction systems.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Alisson H. M. da Silva, Georgios Karaiskakis, Rafael E. Vos, Marc T. M. Koper
Summary: This study investigated the formation pathways for hydroxyacetone, acetone, and 1,2-propanediol through CO2 electroreduction. The results showed that ethanol formation occurs through the coupling of CH3* and CO, rather than the glyoxal pathway. For the C-3 compounds, 1,2-propanediol and acetone follow the hydroxyacetone pathway during CO2 electroreduction. This study contributes to a better understanding of the reaction mechanism for these compounds.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Catia Azenha, Cecilia Mateos-Pedrero, Tiago Lagarteira, Adelio M. Mendes
Summary: Different post-synthesis procedures were employed to enhance the performance of a Cu2O/ZnO catalyst for the electrochemical reduction of CO2. The procedures successfully controlled important physicochemical parameters, such as oxidation state, number of oxygen defects, crystallite size, and the strength of the copper-zinc interaction. It was demonstrated that the H2/CO production ratio (syngas composition) can be tuned by applying in situ potential cycling treatments before the electrochemical measurements under the reaction conditions. For an applied potential of -1.0 VRHE, the H2/CO ratio values of 2.5, 5, and 0.7 were obtained using the same catalyst subjected to different post-synthesis procedures.
JOURNAL OF CO2 UTILIZATION
(2023)
Article
Chemistry, Physical
Jiaxin Li, Tong Shi, Fuli Tian, Shangpeng Liu, Qiyuan Fan, Yanxin Wu, Min Sun, Heng Zhang, Yanqiu Lei, Fenrong Liu, Shanghong Zeng
Summary: CO2 electroreduction is a promising approach for carbon-based fuel production, but understanding the atomic-level mechanism of catalytic selectivity has been challenging. Using Ag and Cu2O@Ag catalysts as examples, this study shows that the hollow-nanostructured Ag facilitates CO production by lowering the energy barrier of the rate-limiting *CO2 to *COOH step, while the Cu2O-Ag boundaries in the honeycomb-like Cu2O@Ag enhance CO2 physisorption and chemisorption on the catalyst surface. The interfaces of Cu2O@Ag promote CO hydrogenation and CAC coupling, creating alternative reaction pathways towards CH4 and C2H4. This study provides insights for the development of effective electrocatalysts in CO2 electroreduction and beyond.
JOURNAL OF CATALYSIS
(2023)
Article
Engineering, Chemical
Qingmei Wang, Yanfang Zhang, Yang Liu, Keke Wang, Weixin Qiu, Long Chen, Jie Li, Wenzhang Li
Summary: In this study, Cu2O-In core-shell nanowires were constructed using physical vapor deposition to enhance the photocathode performance for PEC CO2 reduction. The Schottky junction effectively promoted charge transfer and separation, while the introduction of In improved the catalytic activity. The CO production rate reached 75.94 mu mol cm-2 h-1 with a consistent Faradaic efficiency of 82% over 12 hours.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Chemistry, Inorganic & Nuclear
Fangfang Chang, Yongpeng Liu, Juncai Wei, Lin Yang, Zhengyu Bai
Summary: In this study, Cu2O nanostructures with active facets were synthesized by a wet chemical reduction method, and the surface was in situ reconstructed into Cu2O/Cu with high activity during CO2 conversion to C2H4. The Cu2O/Cu interface was found to enhance *CO adsorption and reduce the activation energy of C-C coupling.
INORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Chemistry, Physical
Jiayi Xu, Prajay Patel, Di-Jia Liu, Tao Xu, Cong Liu
Summary: This paper presents a computational investigation and experimental study on the structure evolution and reaction mechanism of a Cu catalyst during electrocatalysis, providing valuable insights for CO2 electrochemical reduction.
JOURNAL OF CATALYSIS
(2023)
Article
Chemistry, Physical
Hong Yu Zhou, Yan Bin Qu, Jian Chen Li, Zhi Li Wang, Chun Cheng Yang, Qing Jiang
Summary: This study provides a theoretical design for improving the selectivity and activity of electrocatalytic nitrogen reduction reaction (NRR), offering new insights for green and effective ammonia synthesis.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Chemistry, Physical
Xin Liu, Liujian Qi, Erhong Song, Wang Gao
Summary: In this study, the influence of different coordination environments on single- and bi-atom catalysts for electrochemical nitrogen reduction reaction (NRR) was systematically investigated. The findings provide useful guidelines for developing high-performance catalysts for NRR.
Article
Engineering, Environmental
Yanbin Qu, Tianyi Dai, Yuhuan Cui, Yongzheng Zhang, Zhili Wang, Qing Jiang
Summary: Ag-doped Cu nanosheets grown on carbon paper (Ag-Cu-NS/CP) have been synthesized and demonstrated as efficient and selective electrocatalysts for nitrogen reduction reaction (NRR) to enhance ammonia (NH3) synthesis.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Qing Ran, Shu-Pei Zeng, Mei-Hua Zhu, Wu-Bin Wan, Huan Meng, Hang Shi, Zi Wen, Xing-You Lang, Qing Jiang
Summary: This study reports a flexible, reversible, and dendrite-free anode material for rechargeable aqueous aluminum-ion batteries, which consists of in situ grafted eutectic aluminum-cerium alloys and uniform ultrathin MXene. The hybrid electrodes exhibit reversible and dendrite-free aluminum stripping/plating, resulting in superior electrochemical properties in low-oxygen-concentration electrolyte.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Li Du, Xiang Yu Gao, Guo Yong Wang, Chun Cheng Yang, Qing Jiang
Summary: The oxygen vacancy engineering strategy can be easily achieved by electrodeposition of CeO2 and can be applied to the design of other high-efficient and low-cost electrocatalysts. A self-supported electrode with CeO2 nanoparticles decorated on porous Ni-Fe bimetallic phosphide nanosheets has been designed and prepared for the first time, showing outstanding performance in oxygen evolution reaction.
MATERIALS RESEARCH LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Haibin Ma, Xuejing Yang, Zhili Wang, Qing Jiang
Summary: This study develops an efficient electrocatalyst for alkaline water splitting by constructing heterostructured nanoparticles and nanosheets. The electrocatalyst exhibits impressive activity for hydrogen and oxygen generation, making it a promising candidate for large-scale water electrolysis.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Zhiling Luo, Wang Gao
Summary: The lattice mismatch and size effect of carbon nanotubes (CNTs) have significant impacts on nanofriction. Molecular dynamics simulations reveal that longer CNTs transition from rolling to sliding on graphene, and the lattice mismatch reduces the length of rolling-sliding transition. However, this transition is absent on hexagonal boron nitride (hBN) due to its distinct properties. Sliding friction force depends on lattice mismatch, while rolling friction force depends on both lattice mismatch and CNT length.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
Bo Li, Wang Gao, Qing Jiang
Summary: This study identifies the cohesive energy and band filling as descriptors for chemical bonding and magnetic interactions in high-entropy alloys (HEAs). The results show that the s-state cohesive energy determines the bonding strength trend, while the s-band filling determines the magnetic moments of CrMnFeCoNi HEAs. This research provides important insights into the fundamental physical picture of HEAs and facilitates the design of advanced structural alloys.
MATERIALS RESEARCH LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Xin Guan, Erhong Song, Wang Gao
Summary: The modulation of catalytic performance of bimetallic atomic catalysts (BACs), M1M2-N-6-G (M-1 = Ru and Fe), was studied by investigating the effect of dangling bonds and charging. It was found that the adsorption energy of C-species is influenced by dangling bonds and restored with charging, while the adsorption of O-species is minimally affected by charging. These findings enable the screening of promising BACs for methanol production.
Article
Materials Science, Multidisciplinary
Ya-Nan Zhang, Yuanjun Tang, Liujian Qi, Yanze Feng, Mengda Li, Junru An, Lei Wang, Huiping Zhu, Bo Li, Dabing Li, Shaojuan Li
Summary: The researchers have developed a method to generate PhPs by breaking the dielectric functions through proton irradiation, and successfully achieved the switching-off and restoration of PhPs. This research provides new possibilities for the development of nanophotonic devices.
ADVANCED OPTICAL MATERIALS
(2023)
Article
Multidisciplinary Sciences
Yanze Feng, Runkun Chen, Junbo He, Liujian Qi, Yanan Zhang, Tian Sun, Xudan Zhu, Weiming Liu, Weiliang Ma, Wanfu Shen, Chunguang Hu, Xiaojuan Sun, Dabing Li, Rongjun Zhang, Peining Li, Shaojuan Li
Summary: Researchers have discovered a broad, low-loss, giant birefringence in biaxial van der Waals material Ta2NiS5, with the highest in-plane birefringence levels among known van der Waals materials in the visible and mid-infrared ranges. In addition, the waveguide modes in Ta2NiS5 exhibit strong in-plane anisotropy in the mid-infrared range.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Ze Yang, Xin Li, Wang Gao
Summary: In this study, the surface of high-entropy alloys (HEAs) was quantitatively described using the surface electronic descriptor Жsurface to investigate the structure-property relationship. It was found that surface energy is strongly correlated with the atoms in the HEA single surface layer, while different geometries mainly affect the shift of surface energy distribution.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Liujian Qi, Mengqi Che, Mingxiu Liu, Bin Wang, Nan Zhang, Yuting Zou, Xiaojuan Sun, Zhiming Shi, Dabing Li, Shaojuan Li
Summary: The interfacial properties of metal-PtSe2 contacts are systematically investigated, revealing a strong Fermi level pinning effect that limits the practical performance of 2D electronics. However, introducing an h-BN buffer layer weakens the Fermi level pinning effect and transforms Pt-PtSe2 contacts into p-type Schottky contacts. These findings provide valuable insights for designing advanced 2D semiconductor-based electronics.
Article
Materials Science, Multidisciplinary
Cong Ma, Wang Gao
Summary: This study proposes an effective descriptor for predicting the local GSFE of RHEAs and identifies the element features that influence GSFE. This research is of importance for designing RHEAs.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Zhiling Luo, Bo Li, Wang Gao, Qing Jiang
Summary: Interstitial defects are crucial for the irradiation performance of high-entropy alloys. This study reveals the role of chemical bonding and magnetic effects in the formation of interstitials in high-entropy alloys and provides guidance for designing advanced alloys with optimal irradiation resistance.
SCRIPTA MATERIALIA
(2024)
