Article
Chemistry, Physical
Shijiu Liu, Zhikang Zhou, Jianmin Chen, Yu Fu, Canying Cai
Summary: The adsorption and dissociation of CO2 on perfect and oxygen-deficient gamma-Al2O3(1 0 0) were studied using first-principles calculations. It was found that CO2 molecules physically absorb at perfect gamma-Al2O3(1 0 0) without decomposition. However, in the presence of oxygen vacancies, CO2 can directly decompose or adsorb at adjacent Al sites and then rotate to the oxygen vacancy for decomposition. The charge transfer between CO2 and the surface was analyzed to understand the effect of oxygen deficiency on CO2 adsorption and decomposition. Overall, the presence of oxygen vacancies promotes CO2 activation and has practical importance in catalytic CO2 conversion and controlling oxidation processes.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Eugenio F. de Souza, Lucia G. Appel
Summary: This study investigates the effects of oxygen vacancies and calcium doping on the surface properties of zirconium oxide using density functional theory. It is found that oxygen vacancies and the presence of calcium can significantly alter the surface properties and enhance the adsorption of CO2 on the surface.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Rong Sun, Laihong Shen, Shuang Wang, Hongcun Bai
Summary: In this study, CO oxidation behaviors with different oxygen species were investigated using Ca-substituted lanthanum ferrite as the oxygen carrier. The results showed that lattice oxygen was the active species and Ca doping promoted lattice oxygen migration and CO oxidation.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Environmental Sciences
Keliang Pan, Huijie Hou, Jingping Hu, Jun Yang, Jianqiao Xiang, Chuncheng Li, Chunyan Xu, Sijing Chen, Sha Liang, Jiakuan Yang
Summary: Oxygen vacancy-enriched La0.9Ca0.1Cu0.5Fe0.5O3-delta prepared by co-precipitation showed excellent performance in light response and hydrogen peroxide utilization, and demonstrated remarkable degradation efficiency for bisphenol A.
Article
Chemistry, Physical
Jing Cai, Abulikemu Abulizi, Hongyu Fu, Yun Wang, Tiezhen Ren, He Lin
Summary: In this study, single-atom doped LaFeO3/activated porous carbon composites (LFC/AC) were prepared for electrocatalytic NRR. The LFC/AC showed excellent stability, electrical conductivity, and electrocatalytic properties. This research is of great significance for improving the performance of electrocatalytic NRR.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Analytical
Changlin Xiao, Xiuhai Zhang, Zhuangzhuang Ma, Kai Yang, Xiaotong Gao, Hongqiang Wang, Lichao Jia
Summary: The real-time detection of formaldehyde is crucial for environmental pollution monitoring and healthcare. In this study, indium-doped LaFeO3 porous structure was synthesized to enhance the sensing capability. The results showed that the response value of the material towards 100 ppm formaldehyde at the optimal temperature of 125 degrees C was 122, which was twice the value of the pristine material. Importantly, the sensor demonstrated a distinct response even at a concentration as low as 1 ppb, which is the lowest detection limit reported so far. The improved sensing performance was attributed to the increased surface area, abundant oxygen vacancies, and reduced surface adsorption energy. These findings suggest that indium-doped LaFeO3 is a promising material for practical formaldehyde sensing applications.
SENSORS AND ACTUATORS B-CHEMICAL
(2022)
Article
Chemistry, Physical
Chaoyue Xie, Baozhong Zhu, Yunlan Sun, Fan Li, Weiyi Song
Summary: In this work, a novel strategy of Cu doping was proposed to enhance the NOx removal efficiency of Fe-based catalysts at low temperature. Cu doping significantly improves the deNO(x) performance of Fe-based catalysts below 200 degrees C, with the optimal catalyst being (Cu0.22Fe1.78)Oδ(3), achieving a deNO(x) efficiency of 100% at 160-240 degrees C. The excellent catalytic activity of the (Cu0.22Fe1.78)Oδ(3) catalyst is attributed to the large number of oxygen vacancies, appropriate Fe3+ and Cu2+ contents, stronger surface acidity, and redox ability. Microscopically, oxygen vacancies play a key role in enhancing molecular adsorption, oxidation, and the deNO(x) reaction over the Fe-based catalyst surface.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Physics, Multidisciplinary
Zhenduo Zhang, Qingyu Hou, Mude Qi, Shulin Sha
Summary: This study investigates the effects of Fe/Co/Ni doping and the coexistence of O vacancies on the magnetic and optical properties of rutile TiO2(110) surface using first principles calculations. The results indicate that under Ti-rich conditions, the doping system easily forms and exhibits high stability, with good magnetic and optical properties.
Article
Materials Science, Multidisciplinary
Yang He, Biyao Sun, Lai Jiang, Xinlan Li, Yuning Ma, Kexin Wang, Peng Han, Shaowei Jin
Summary: First-principles calculations were used to investigate the impact of Ag doping on SnO2 sensing of H2S. The results showed that Ag doping enhanced the sensing performance of SnO2 semiconductors, leading to an increased sensitivity to H2S and improved sensor response capabilities.
Article
Materials Science, Multidisciplinary
Xiangfeng Peng, Jingxuan Zheng, Yi Zhang, Zhao Wang
Summary: Plasma-produced oxygen vacancies enhance the oxygen evolution reaction (OER) performance in lanthanum-iron oxide perovskite, but excessive vacancies may reduce the OER activity.
Article
Chemistry, Physical
Yunting Liang
Summary: This work focuses on using abundant and eco-friendly CaTiO3 as a host for electronic modulation through inequivalent substitution, overcoming the current material limitations of TCOs. With the help of universal structure predictor USPEX, investigations on Ca(1-x)A(x)TiO(3) (A = Na, Ag and Al) were conducted, exploring phase transitions, optimal recipes, and carrier transport capabilities. This approach aims to enhance the diversity of alternative perovskite-based TCOs and provide a new perspective for innovative material design to meet the demand for sustainable TCOs.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Jing-Yi Xie, Jie Zhao, Jun-Qi Han, Fu-Li Wang, Xue-Jun Zhai, Jun Nan, Shu-Tao Wang, Yong-Ming Chai, Bin Dong
Summary: Fe-NiOOH-OV-600, a Fe-doped nickel oxide hydroxide with abundant oxygen vacancies supported on nickel foam (NF), was successfully constructed using a hydrothermal method and an electrochemical activation strategy. The catalyst exhibited large current densities and excellent stability in the oxygen evolution reaction (OER) in alkaline electrolyte. This work provides new insights into the design of efficient transition-metal-based electrocatalysts for the OER.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Physical
Xiaodan Yan, Jinlu He
Summary: By using time-domain density functional theory and nonadiabatic molecular dynamics, the effect of magnetic ordering on carrier relaxation of LaFeO3 was investigated. The results showed that the strong intraband nonadiabatic coupling led to hot energy and carrier relaxation on a sub-2 ps time scale, with different time scales depending on the magnetic ordering of LaFeO3. Importantly, the energy relaxation was slower than hot carrier relaxation, ensuring effective relaxation of photogenerated hot carriers to the band edge before cooling. Charge recombination then occurred on the nanosecond scale, due to small interband nonadiabatic coupling and short pure-dephasing times. Notably, the A-AFM system exhibited the longest carrier lifetimes, attributed to its weakest nonadiabatic coupling. This study suggests that carrier lifetime can be controlled by manipulating the magnetic ordering of perovskite oxides, providing valuable principles for the design of high-performance photoelectrodes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Jinhui Hao, Wei Luo, Shuaishuai Wang, Kun Zhao, Jianwen Hou, Longhua Li, Baoxin Ge, Wenshu Yang, Weidong Shi
Summary: This study reveals that discharge current in the low applied potential region can also lead to in situ electrochemical activation of nitrogen-doped nickel oxyhydroxide surface, significantly enhancing the oxygen evolution reaction. The formation of nitrogen and oxygen vacancies can be promoted through the structure-reforming ability of discharge current.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Engineering, Environmental
Handong Zhang, Yanlin Zhu, Yanyan Sun, Javid Khan, Heng Liu, Jiamin Xiao, Han Zhou, Lei Han
Summary: The influence of oxygen adsorption ability on the photocatalytic H2O2 production is investigated in this study. Porous graphite carbon nitride with sulfur doping and nitrogen vacancies is synthesized, which improves the oxygen adsorption ability and leads to an increased H2O2 yield.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
