3d过渡金属氧化物/氢氧化物氧析出电催化DFT研究进展
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摘要
氧析出(OER)是电解水、空气电池充电等电化学能量转换与储存过程中的关键反应.从原子尺度上认识反应机理和构效关系是高效OER电催化剂设计与应用的基础.本文概述密度泛函理论(DFT)在3d过渡金属(Mn、Fe、Co、Ni)氧化物及氢氧化物OER电催化材料中的研究进展,介绍DFT+U方法研究晶体结构变化、元素掺杂、缺陷形成及基底装载对催化性能的影响,总结催化剂性能提升策略,并讨论DFT+U方法在3d金属氧化物催化剂的设计和改良中的研究发展方向.
Oxygen evolution reaction(OER) is a key reaction in electrochemical energy conversion and storage devices such as water electrolyzer and rechargeable metal-air battery. The design and application of efficient OER electrocatalysts rely largely on understanding of the mechanism and structure-activity relationship at the atomic scale. In this article, we briefly overview recent progress made in density functional theory(DFT) studies on 3 d transition metal(e.g., Mn, Fe, Co and Ni) oxide/hydroxide electrocatalysts for the OER. Using DFT correlated by on-site coulomb interactions(DFT+U), much insight can be gained in elucidating the effect of crystal structure, element doping, defect formation and substrate loading on the catalytic activity. Furthermore, representative examples and discussions are provided on the efficient strategies to improve the performance of 3 d transition metal-based electrocatalysts.
Oxygen evolution reaction(OER) is a key reaction in electrochemical energy conversion and storage devices such as water electrolyzer and rechargeable metal-air battery. The design and application of efficient OER electrocatalysts rely largely on understanding of the mechanism and structure-activity relationship at the atomic scale. In this article, we briefly overview recent progress made in density functional theory(DFT) studies on 3 d transition metal(e.g., Mn, Fe, Co and Ni) oxide/hydroxide electrocatalysts for the OER. Using DFT correlated by on-site coulomb interactions(DFT+U), much insight can be gained in elucidating the effect of crystal structure, element doping, defect formation and substrate loading on the catalytic activity. Furthermore, representative examples and discussions are provided on the efficient strategies to improve the performance of 3 d transition metal-based electrocatalysts.
引文
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2 Xin S,Chang ZW,Zhang XB,Guo YG.Natl Sci Rev,2017,4:54-70
3 Cheng FY,Chen J.Acta Chim Sin,2013,71:473-477(in Chinese)[程方益,陈军.化学学报,2013,71:473-477]
4 Peng LS,Wei ZD.Prog Chem,2018,30:14-28(in Chinese)[彭立山,魏子栋.化学进展,2018,30:14-28]
5 Cherevko S,Geiger S,Kasian O,Kulyk N,Grote JP,Savan A,Shrestha BR,Merzlikin S,Breitbach B,Ludwig A,Mayrhofer KJJ.Catal Today,2016,262:170-180
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7 Huynh M,Bediako DK,Nocera DG.J Am Chem Soc,2014,136:6002-6010
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27 Chen Z,Mao Y,Chen J,Wang H,Li Y,Hu P.ACS Catal,2017,7:4281-4290
28 Zasada F,Piskorz W,Cristol S,Paul JF,Kotarba A,Sojka Z.J Phys Chem C,2010,114:22245-22253
29 N?rskov JK,Rossmeisl J,Logadottir A,Lindqvist L,Kitchin JR,Bligaard T,Jónsson H.J Phys Chem B,2004,108:17886-17892
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32 Huang X,Ramadugu SK,Mason SE.J Phys Chem C,2016,120:4919-4930
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35 Bode H,Dehmelt K,Witte J.Electrochim Acta,1966,11:1079-1087
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37 Van der Ven A,Morgan D,Meng YS,Ceder G.J Electrochem Soc,2006,153:A210-A215
38 Li YF,Liu ZP.J Am Chem Soc,2018,140:1783-1792
39 Chen J,Selloni A.Phys Rev B,2012,85:085306
40 Plaisance CP,Reuter K,van Santen RA.Faraday Discuss,2016,188:199-226
41 Hashim AH,Zayed A’OH,Zain SM,Lee VS,Said SM.Appl Surf Sci,2018,427:1090-1095
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43 Chen Z,Li G,Zheng H,Shu X,Zou J,Peng P.Appl Surf Sci,2017,420:205-213
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51 Tripkovic V,Hansen HA,Vegge T.ChemSusChem,2018,11:629-637
52 Guduru RK,Icaza JC.Nanomaterials,2016,6:41-59
53 Zhang T,Cheng F,Du J,Hu Y,Chen J.Adv Energy Mater,2015,5:1400654-1400662
54 Li YF,Selloni A.ACS Catal,2014,4:1148-1153
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58 Neufeld O,Toroker MC.J Phys Chem C,2015,119:5836-5847
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60 Cheng F,Zhang T,Zhang Y,Du J,Han X,Chen J.Angew Chem Int Ed,2013,52:2474-2477
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62 Du J,Zhang T,Cheng F,Chu W,Wu Z,Chen J.Inorg Chem,2014,53:9106-9114
63 Zhuang L,Jia Y,He T,Du A,Yan X,Ge L,Zhu Z,Yao X.Nano Res,2018,11:3509-3518
64 Fidelsky V,Toroker MC.J Phys Chem C,2016,120:25405-25410
65 Fidelsky V,Toroker MC.Phys Chem Chem Phys,2017,19:7491-7497
66 Han X,Cheng F,Zhang T,Yang J,Hu Y,Chen J.Adv Mater,2014,26:2047-2051
67 Zhang X,Zhang X,Wang XG,Xie Z,Zhou Z.J Mater Chem A,2016,4:9390-9393
68 Ma T,Li C,Chen X,Cheng F,Chen J.Inorg Chem Front,2017,4:1628-1633
69 Zhao Q,Yan Z,Chen C,Chen J.Chem Rev,2017,117:10121-10211
70 Yeo BS,Bell AT.J Am Chem Soc,2011,133:5587-5593
71 Walton AS,Fester J,Bajdich M,Arman MA,Osiecki J,Knudsen J,Vojvodic A,Lauritsen JV.ACS Nano,2015,9:2445-2453
72 Ng JWD,García-Melchor M,Bajdich M,Chakthranont P,Kirk C,Vojvodic A,Jaramillo TF.Nat Energy,2016,1:16053-16060
73 Gubo M,Ebensperger C,Meyer W,Hammer L,Heinz K.Phys Rev B,2011,83:075435
74 Zeuthen H,Kudernatsch W,Peng G,Merte LR,Ono LK,Lammich L,Bai Y,Grabow LC,Mavrikakis M,Wendt S,Besenbacher F.J Phys Chem C,2013,117:15155-15163
75 Strickler AL,Escudero-Escribano M,Jaramillo TF.Nano Lett,2017,17:6040-6046
76 Zhang J,Liu J,Xi L,Yu Y,Chen N,Sun S,Wang W,Lange KM,Zhang B.J Am Chem Soc,2018,140:3876-3879
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