From the top of the 10 Nature series, see how theoretical calculations can help with catalytic research!

As we all know, computer-aided drug molecular design in drug development is already a very common research tool. Considering the continuous development of computational chemistry, it is a clear trend to predict the material properties and explore the mechanism through theoretical calculations.

In fact, the design of computational auxiliary catalysts has also made great progress in the past one or two decades. In the catalytic top-end article, more than 80% of the work uses the DFT method for mechanism investigation or material prediction. Computational simulations provide experimental workers with more valuable "intelligence" to make catalytic research more "targeted." We compiled 10 high-quality work on computational assisted catalysis published by the top publication for reference.

1. 韦世强＆路军岭Nature Communications：球差+XAFS+DFT，一套漂亮的催化组合拳！

Yan H, Lin Y, Wu H, et al. Bottom-up precise synthesis ofstable platinum dimers on graphene[J]. Nature communications, 2017, 8(1): 1070.

2．北大马丁团队Nature: 首次利用Pt/α-MoC催化剂实现低温甲醇/水反应产氢

Lin L, Zhou W, Gao R, et al. Low-temperature hydrogen production from water and methanol using Pt/α-MoC catalysts[J]. Nature, 2017, 544(7648): 80.

3.Tobias Ritter课题组 Nature：Pd催化惰性芳香烃的C-H键氟化

Yamamoto K, Li J, Garber J A O, et al.Palladium-catalysed electrophilic aromatic C–H fluorination[J]. Nature, 2018, 554(7693):511.

4. 王丹课题组 Nature chemistry：sp杂化氮掺杂的少层石墨炔用于ORR电催化性能

Zhao Y, Wan J, Yao H, et al. Few-layergraphdiyne doped with sp-hybridized nitrogen atoms at acetylenic sites foroxygen reduction electrocatalysis[J]. Nature chemistry, 2018: 1.

5. 孙学良课题组 Nature Conmmunications：铂单原子和纳米簇催化析氢反应

Cheng N, Stambula S, Wang D, et al.Platinum single-atom and cluster catalysis of the hydrogen evolution reaction[J]. Nature communications, 2016, 7: 13638.

6.郭少军＆黄小青Nature communications：Pt-Co纳米线高效ORR性能

Bu L, Guo S, Zhang X, et al. Surface engineering ofhierarchical platinum-cobalt nanowires for efficient electrocatalysis[J].Nature communications, 2016, 7: 11850.

7. 钟良枢＆孙予罕Nature：Co₂C用于合成气直接合成烯烃

Zhong L, Yu F, An Y, et al. Cobaltcarbide nanoprisms for direct production of lower olefins from syngas[J].Nature, 2016, 538(7623): 84.

8. Yang Shao-Horn团队Nature Chemistry：氧化物电催化氧析出，部分氧气来自催化剂晶格氧

Grimaud A, Diaz-Morales O,Han B, et al. Activating lattice oxygen redox reactions in metal oxides tocatalyse oxygen evolution[J]. Nature chemistry, 2017, 9(5): 457.

9. Raphaël Chattot和Frédéric Maillard课题组Nature materials：表面畸变情况与ORR催化性能的关系

Chattot R, Le Bacq O, Beermann V, et al.Surface distortion as a unifying concept and descriptor in oxygen reductionreaction electrocatalysis[J]. Nature materials, 2018, 17(9): 827.

10. Avelino Corma课题组 Nature Catalysis：以反应中间体作为有机结构导向剂进行MTO分子筛催化剂的设计与合成

Li C, Paris C, Martínez-TrigueroJ, et al. Synthesis of reaction‐adapted zeolites asmethanol-to-olefins catalysts with mimics of reaction intermediates as organicstructure‐directing agents[J]. Nature Catalysis, 2018,1(7): 547.

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