Efficient nitrogen fixation to ammonia on MXenes
文献信息
Mengmeng Shao, Wenzhou Chen, Kin Long Ao, Rui Tong, Qing Zhu, Iat Neng Chan, Weng Fai Ip, Xingqiang Shi, Hui Pan
Active catalysts for nitrogen fixation (N2-fixation) have been widely pursued through constant efforts for industrial applications. Here, we report a family of catalysts, MXenes (M2X: M = Mo, Ta, Ti, and W; X = C and N), for application in N2-fixation based on density functional theory calculations. We find that the catalytic performance of MXenes strongly depends on the reaction energy in each reaction step. More exothermic steps lead to higher catalytic performance in the course of N2-fixation. We show that the reaction energy in N2-fixation is strongly affected by the charge transfer: (1) if N atoms gain more electrons in a step, the reaction is exothermic with a larger reaction energy; (2) if N atoms lose electrons in a step, the reaction is endothermic in general. We further show that Mo2C and W2C are highly active for N2-fixation due to their exothermic reactions and strong charge transfer, which may be applicable in the chemical-engineering industry.
相关文献
Experimental studies on combined production of CH4 and safe long-term storage of CO2 in the form of solid hydrate in sediment
Navid Saeidi, Bjørn Kvamme, Yu-Chien Chien
DOI: 10.1039/D1CP03239A
Identification of beryllium fluoride complexes in mechanically distorted gels using quadrupolar split 9Be NMR spectra resolved with solution-state selective cross-polarization
Konstantin Romanenko, Stuart J. Elliott, Aleksandr A. Shubin, Philip W. Kuchel
DOI: 10.1039/D1CP02515E
Preferred penetration of active nano-rods into narrow channels and their clustering
Zhengjia Wang, Kang-Ching Chu, Yu-Jane Sheng
DOI: 10.1039/D1CP01065D
Core-softened water–alcohol mixtures: the solute-size effects
Murilo S. Marques, Vinicius F. Hernandes, José Rafael Bordin
DOI: 10.1039/D1CP00751C
The CH(X2Π) + H2O reaction: two transition state kinetics
Thanh Lam Nguyen, Jozef Peeters
DOI: 10.1039/D1CP02234B
Understanding charge storage in Nb2CTx MXene as an anode material for lithium ion batteries
Tao Hu, Zuohua Wang, Weizhen Wang, Yan Liang, Chao Zhang, Cuiyu Li, Hailong Wang, Hongxia Lu, Zhiqing Yang, Hongwang Zhang, Xiaohui Wang
DOI: 10.1039/D1CP03070A
Polymer network formation mechanism of multifunctional poly(ethylene glycol)s in ionic liquid electrolyte with a lithium salt
Asumi Ishikawa, Namie Ikeda, Shuichi Maeda, Kenta Fujii
DOI: 10.1039/D1CP02710G
Tunable band gaps and high carrier mobilities in stanene by small organic molecule adsorption under external electric fields
Mei-Xia Xiao, Xiao Shao, Hai-Yang Song, Zhao Li, Min-Rong An, Cheng He
DOI: 10.1039/D1CP01582F
Theoretical study of the dissociative photodetachment dynamics of the hydrated superoxide anion cluster
Yu Hashimoto, Kohei Saito, Toshiyuki Takayanagi, Hiroto Tachikawa
DOI: 10.1039/D1CP02379A
AromTool: predicting aromatic stacking energy using an atomic neural network model
Wengan He, Danhong Liang, Hongjuan Diao, Ruibo Wu
DOI: 10.1039/D1CP01954F
您可能还喜欢
什么是2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide(CAS号:1588441-02-4)?
2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide是一种有机化合物,分子式为C6H5Br2N2O2。它是一种溴代化合...
在合成中是否有1-正-丁基-3-甲基咪唑鎓三氟甲烷磺酸盐(CAS号:174899-66-2)的替代品?
在合成中,可以考虑使用1-正-丁基-3-甲基咪唑鎓溴酸盐或1-正-丁基-3-甲基咪唑鎓氯酸盐作为替代品。这些化合物在性能上与1-正-丁基-3-甲基咪唑鎓三氟甲烷...
2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid(CAS号:651005-90-2)的市场或研究趋势如何?
目前,2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid的研究主要集中在药物化学和新型材料领域。随着生物医药和有机合...
格列吡嗪杂质H(CAS号:13554-93-3)的主要用途是什么?
格列吡嗪杂质H主要作为药物中间体或副产物存在,并无特定的工业应用。在药物生产中,它可能需要被处理掉以保证最终药物的质量。
如何储存(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈(CAS号:317817-41-7)?
(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈应储存在阴凉、干燥、通风良好的地方,避免阳光直射。使用密封的玻璃或塑料容器储存,并确保容器的密封性良好,以防止挥...
4,5,9,10-四氢苯芘(CAS号:781-17-9)应用于哪些行业?
4,5,9,10-四氢苯芘在医药行业用于作为某些药物的中间体,在聚合物行业用作添加剂提升材料的热稳定性,在传感器领域作为传感器的敏感材料,在半导体行业中用作掺杂...
处理叶酸-D4(CAS号:171777-72-3)时应注意哪些实验室安全事项?
处理叶酸-D4时应佩戴个人防护装备(PPE),如手套和实验服。操作应在通风橱内进行,以避免吸入蒸汽或粉尘。如果不慎泄露,应立即用大量清水冲洗,并通知安全人员。参...
如何处理含有6-溴-2-(三氟乙酰基)-1,2,3,4-四氢异喹啉(CAS号:252331-63-8)的废料?
含有该化合物的废料应收集到专用的容器中,并进行密封以防止挥发和泄漏。在处理前,需进行危险性评估,以确定是否需要进行化学处理。最终处置需遵循当地的危险废物管理规定...
4,5-二氟-2-甲氧基苯甲醛(CAS号:145742-34-3)的主要用途是什么?
4,5-二氟-2-甲氧基苯甲醛主要用作有机合成中的中间体,特别是在制药和农药领域。它可以作为合成其他有机化合物的原料。
5-溴-6-三氟甲基吲哚(CAS号:1198475-24-9)安全吗?
5-溴-6-三氟甲基吲哚作为一种化学试剂,具有一定的毒性,需要在通风橱中操作,并采取适当的安全措施以避免吸入、皮肤接触和眼睛刺激。应避免与皮肤和眼睛直接接触,并...
来源期刊
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.













![Imidazo[1,5-a]pyrazine structure Imidazo[1,5-a]pyrazine structure](https://cnstatic.chemtradehub.com/structs/274/274-49-7-d749.webp)
