A Cu2B2 monolayer with planar hypercoordinate motifs: an efficient catalyst for CO electroreduction to ethanol
文献信息
Jingjing Jia, Haijun Zhang, Zhongxu Wang, Jingxiang Zhao, Zhen Zhou
Sustainable production of high-value carbon-based fuels and chemicals through electrochemical CO reduction (COR) under mild conditions is a promising alternative to the traditional Fischer–Tropsch process that requires high energy input and large-scale reactors. However, the COR process suffers from the low activity and poor selectivity of the currently employed electrocatalysts, greatly hampering its large-scale application. Herein, by means of comprehensive swarm-intelligence structure search and first-principles computations, we identify an ideal electrocatalyst for COR, i.e., a metallic Cu2B2 monolayer with planar heptacoordinate copper and planar pentacoordinate boron. Our results reveal that the predicted Cu2B2 monolayer exhibits superior thermal and dynamic stability and holds promise for experimental realization. More importantly, this catalyst could effectively reduce CO to ethanol through the “carbene” mechanism with a low limiting potential (−0.59 V) and a small barrier for C–C coupling (0.41 eV). Our work is the first report on the as-designed electrocatalyst with planar hypercoordinate motifs for CO reduction to C2 products, which not only widens the potential application of hypercoordinate 2D materials, but also opens up a new and promising avenue for converting abundant industrial CO to value-added ethanol.
相关文献
Pressure-induced structural and valence transition in AgO
Xu Zhang, Xianlong Wang
DOI: 10.1039/C6CP02627C
Correlating structure and electronic band-edge properties in organolead halide perovskites nanoparticles
Qiushi Zhu, Alexander Generalov, Dörthe Haase, Stefan Carlson, Yuran Niu, Jimmy Heimdal, Anders Engdahl, Maria E. Messing, Tonu Pullerits
DOI: 10.1039/C6CP01843B
Quasiparticle and excitonic gaps of one-dimensional carbon chains
E. Mostaani, N. D. Drummond, C. J. Lambert
DOI: 10.1039/C5CP07891A
Can betaine pyridinium derivatives be used to control the photoejection of cation?
S. Aloïse, Y. Ruan, I. Hamdi, A. K. Tiwari, G. Buntinx, I. Leray
DOI: 10.1039/C6CP01755J
From dilute isovalent substitution to alloying in CdSeTe nanoplatelets
Ron Tenne, Miri Kazes, Sandrine Ithurria, Lothar Houben, Brice Nadal, Dan Oron, Benoit Dubertret
DOI: 10.1039/C6CP01177B
Oxygen diffusion in ThO2–CeO2 and ThO2–UO2 solid solutions from atomistic calculations
DOI: 10.1039/C6CP01214K
UV laser photoactivation of hexachloroplatinate bound to individual nucleobases in vacuo as molecular level probes of a model photopharmaceutical
Edward Matthews, Ananya Sen, Naruo Yoshikawa, Ed Bergström, Caroline E. H. Dessent
DOI: 10.1039/C6CP01676F
Structural investigations on a linear isolated depsipeptide: the importance of dispersion interactions
A. Stamm, D. Bernhard, M. Gerhards
DOI: 10.1039/C6CP01675H
您可能还喜欢
什么是3-表南美楝属二醇(CAS号:19942-04-2)?
3-表南美楝属二醇是一种具有特定立体化学结构的化合物,其分子式为C31H52O2,属于甾醇类化合物。它具有光学活性,是一种复杂的有机分子,主要存在于一些植物中。
3-羧基-5-碘苯甲酸甲酯(CAS号:50765-22-5)应用于哪些行业?
3-羧基-5-碘苯甲酸甲酯主要应用于医药行业,作为合成某些药物中间体的重要原料。此外,它还可能用于聚合物的改性、传感器的制备以及半导体材料的制备等领域。
什么是3-Bromoindolin-2-one(CAS号:22942-87-6)?
3-Bromoindolin-2-one是一种含有溴代基团的吲哚酮衍生物,分子式为C9H7BrNO。它是一种无色固体,具有一定的挥发性,熔点为158-159°C...
如何处理含有L-Lysyl-L-phenylalanyl-L-isoleucylglycyl-L-leucyl-L-methioninamide(CAS号:2990-43-4)的废料?
对于含有该化合物的废液,应先进行中和处理,然后根据其毒性和活性选择合适的处置方法。可以考虑焚烧处理或由专业的化学品废物处理公司进行无害化处理。处理过程中需注意环...
ANGIOTENSIN 1/2 + A (2 - 8)(CAS号:51833-76-2)的物理化学性质是什么?
ANGIOTENSIN 1/2 + A (2 - 8)是一种蛋白质类化合物,具有典型的蛋白质性质。它的分子量约为5900 Da。该化合物在水中具有一定的溶解性,...
如何储存2-甲基硫代嘧啶-5-硼酸频那酯(CAS号:940284-18-4)?
应将该化合物存放在阴凉干燥、通风良好的地方,避免阳光直射。建议将化合物密封保存在避光的、干燥的容器中,远离火源和高温环境。
什么是苏丹红IV氘代物 标准品(CAS号:1014689-18-9)?
苏丹红IV氘代物 标准品是一种含有氘代标记的苏丹红IV化合物,是一种用于化合物分析、结构确证以及代谢研究的标准物质。
(+)-2-Amino-6-propionamido-d3-tetrahydrobenzothiazole(CAS号:1217680-69-7)适用哪些法规指南?
该化合物需要遵循《全球化学品统一分类和标签制度》(GHS)中的分类和标签要求,具体分类需依据其毒性和物理化学性质。此外,还需要符合《欧盟化学品注册、评估、授权和...
如何储存2-氨基-2-(2-吡啶)乙酸乙酯(CAS号:55243-15-7)?
2-氨基-2-(2-吡啶)乙酸乙酯应储存于阴凉、干燥、通风良好的环境中,避免高温和光照。应使用密封容器储存,并远离易燃物、氧化剂和其他危险化学品。
3-羟基-4-甲氧基吡啶-2-羧酸(CAS号:210300-09-7)的主要用途是什么?
3-羟基-4-甲氧基吡啶-2-羧酸主要用于合成其他有机化合物,如药物合成、农药合成和染料合成等。此外,它还可用作中间体和试剂,在化学研究领域也有一定的应用。
来源期刊
Journal of Materials Chemistry A

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment











![Ethyl thieno[3,2-f]quinoline-2-carboxylate structure Ethyl thieno[3,2-f]quinoline-2-carboxylate structure](https://cnstatic.chemtradehub.com/structs/299/29948-26-3-f62b.webp)

![2-[(E)-(2-Methoxyphenyl)diazenyl]-3-oxo-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)butanamide structure 2-[(E)-(2-Methoxyphenyl)diazenyl]-3-oxo-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)butanamide structure](https://cnstatic.chemtradehub.com/structs/821/82199-12-0-f1d0.webp)
![Ethyl ({[(2-methyl-2-propanyl)oxy]carbonyl}amino)(2-pyridinyl)acetate structure Ethyl ({[(2-methyl-2-propanyl)oxy]carbonyl}amino)(2-pyridinyl)acetate structure](https://cnstatic.chemtradehub.com/structs/313/313490-90-3-dd15.webp)