Chemically modified ribbon edge stimulated H2 dissociation: a first-principles computational study
文献信息
Ting Liao, Ziqi Sun, Aijun Du, Sean Smith
First-principles computational studies indicate that (B, N, or O)-doped graphene ribbon edges can substantially reduce the energy barrier for H2 dissociative adsorption. The low barrier is competitive with many widely used metal or metal oxide catalysts. This suggests that suitably functionalized graphene architectures are promising metal-free alternatives for low-cost catalytic processes.
相关文献
Intrinsic enhancement of the rate capability and suppression of the phase transition via p-type doping in Fe–Mn based P2-type cathodes used for sodium ion batteries
Taesoon Hwang, Rye-Gyeong Oh, Woosuk Cho, Maenghyo Cho, Kyeongjae Cho
DOI: 10.1039/D0CP06483A
The effect of ammonia and formic acid on the oxidation of CO via a simple Criegee intermediate
Amit Kumar, Pradeep Kumar
DOI: 10.1039/D0CP05270A
Unveiling the strong dependence of the α-relaxation dispersion on mixing thermodynamics in binary glass-forming liquids
Xin Liu, Xudong Li, Ji Wang, Shidong Feng, Li-Min Wang
DOI: 10.1039/D0CP06358D
Strength of electronic decoupling of fullerene on an AuSiX layer formed on Au(111)
Kewei Sun
DOI: 10.1039/D0CP05764A
Influence of the MACl additive on grain boundaries, trap-state properties, and charge dynamics in perovskite solar cells
Yanru Guo, Shuai Yuan, Dongping Zhu, Man Yu, Hao-Yi Wang, Jun Lin, Yi Wang, Yujun Qin, Jian-Ping Zhang, Xi-Cheng Ai
DOI: 10.1039/D0CP06575G
Pentagonal B2C monolayer with extremely high theoretical capacity for Li-/Na-ion batteries
Jianbo Gao
DOI: 10.1039/D0CP06363K
An analysis of electrophilic aromatic substitution: a “complex approach”
Nikola Stamenković, Nataša Poklar Ulrih, Janez Cerkovnik
DOI: 10.1039/D0CP05245K
Exploring the kinetics of actinyl–EDTA reduction by ferrous iron using quantum-mechanical calculations
Sooyeon Kim, Udo Becker
DOI: 10.1039/D0CP05179A
Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO2(111) surface
Kota Murakami, Yuta Mizutani, Hiroshi Sampei, Atsushi Ishikawa, Yuta Tanaka, Sasuga Hayashi, Sae Doi, Takuma Higo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine
DOI: 10.1039/D0CP05752E
Density matrix and purity evolution in dissipative two-level systems: I. Theory and path integral results for tunneling dynamics
Sambarta Chatterjee
DOI: 10.1039/D0CP05527A
您可能还喜欢
(5-氨基吡唑-3-基)乙酸(CAS号:174891-10-2)的物理化学性质是什么?
(5-氨基吡唑-3-基)乙酸是一种无色至白色固体,分子量为174.15 g/mol。它在水中具有较好的溶解性,在有机溶剂中的溶解度较低。该化合物具有较好的反应活...
3-氟-4,5-二氯苯胺(CAS号:35754-38-2)适用哪些法规指南?
3-氟-4,5-二氯苯胺受到多项法规指南的约束,包括但不限于GHS(全球化学品统一分类和标签制度)的危险分类标准、欧盟的REACH法规(注册、评估、授权和限制)...
什么是(R)-(+)-2,2',6,6'-四甲氧基-4,4'-联(二(3,5-二甲苯基基)膦基)-3,3'-二联吡啶(CAS号:442905-33-1)?
这是一种有机化合物,化学名为(R)-(+)-2,2',6,6'-四甲氧基-4,4'-联(二(3,5-二甲苯基基)膦基)-3,3'-二联吡啶,CAS号为44290...
1-氨基-2-氰基萘(CAS号:3100-67-2)应用于哪些行业?
1-氨基-2-氰基萘在医药、聚合物、传感器和半导体等行业中有应用。在医药领域,它可用作中间体合成某些药物。在聚合物行业,它可以用于制备具有特定性能的聚合物。此外...
如何处理含有1-溴-4-(异丙氧基甲基)苯(CAS号:98446-84-5)的废料?
处理含1-溴-4-(异丙氧基甲基)苯的废料时,首先应确保废液收集在防渗漏的容器中,避免泄露。然后,可以考虑采用化学降解法或物理吸附法进行处理。在特定条件下,可通...
6-Chloro-8-(trifluoromethyl)chroman-4-one(CAS号:1344889-75-3)的主要用途是什么?
6-氯-8-三氟甲基-2,3-二氢-4H-色喃-4-酮主要用于有机合成中的中间体,也可作为研究试剂使用。
7-乙氧基-2-萘酚(CAS号:57944-44-2)通常如何合成?
7-乙氧基-2-萘酚通常通过N-乙氧基化反应合成,首先将2-萘酚与乙醇钠在乙醇中反应生成7-乙氧基-2-萘酚钠盐,再通过酸化进一步得到7-乙氧基-2-萘酚。该合...
4-(1,1-二氧硫代吗啉)丁醇(CAS号:59801-41-1)适用哪些法规指南?
该化合物需遵循一系列的法规指南,包括但不限于GHS全球统一分类和标签制度,其分类可能包括易燃液体和可能危害水生环境。在欧洲,还需遵循REACH法规,确保物质和混...
4-甲氧基苄基叠氮甲酸酯(CAS号:25474-85-5)的物理化学性质是什么?
4-甲氧基苄基叠氮甲酸酯是一种无色液体,具有一定的挥发性。其分子量为198.16,熔点为-69°C,沸点为105°C。该化合物在水中溶解度较低,在有机溶剂如乙醇...
如何处理含有4-氯-2-氟嘧啶(CAS号:51422-00-5)的废料?
含有4-氯-2-氟嘧啶的废料应按照危险废物处理。首先,应收集并分类这些废料,避免与其他废物混合。然后,可以采用焚烧处理或者交由专业机构进行处置。在处理过程中,需...
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.










![(2R,6S)-6-[(Benzyloxy)methyl]-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-morpholinecarboxylic acid structure (2R,6S)-6-[(Benzyloxy)methyl]-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-morpholinecarboxylic acid structure](https://cnstatic.chemtradehub.com/structs/109/1093085-91-6-3382.webp)

![1-oxaspiro[4.4]nonan-6-one structure 1-oxaspiro[4.4]nonan-6-one structure](https://cnstatic.chemtradehub.com/structs/134/134179-01-4-e051.webp)

