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Chin. Phys. B, 2020, Vol. 29(11): 116804    DOI: 10.1088/1674-1056/aba279
Special Issue: SPECIAL TOPIC — Water at molecular level
TOPICAL REVIEW—Water at molecular level Prev   Next  

Water on surfaces from first-principles molecular dynamics

Peiwei You(游佩桅)1,3, Jiyu Xu(徐纪玉)1,3, Cui Zhang(张萃)1,2, †, and Sheng Meng(孟胜)1,2,3,4$
1 Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
2 Songshan Lake Materials Laboratory, Dongguan 523808, China
3 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China
4 Collaborative Innovation Center of Quantum Matter, Beijing 100190, China
Abstract  

Water is ubiquitous and so is its presence in the proximity of surfaces. To determine and control the properties of interfacial water molecules at nanoscale is essential for its successful applications in environmental and energy-related fields. It is very challenging to explore the atomic structure and electronic properties of water under various conditions, especially at the surfaces. Here we review recent progress and open challenges in describing physicochemical properties of water on surfaces for solar water splitting, water corrosion, and desalination using first-principles approaches, and highlight the key role of these methods in understanding the complex electronic and dynamic interplay between water and surfaces. We aim at showing the importance of unraveling fundamental mechanisms and providing physical insights into the behavior of water on surfaces, in order to pave the way to water-related material design.

Keywords:  first-principles molecular dynamics      water at surfaces      reaction mechanism  
Received:  25 May 2020      Revised:  25 May 2020      Accepted manuscript online:  03 July 2020
Fund: the National Key Basic Research Program of China (Grant Nos. 2016YFA0300902 and 2015CB921001), the National Natural Science Foundation of China (Grant Nos. 11974400, 91850120, and 11774396), and Strategic Priority Research Program B of the Chinese Academy of Sciences (Grant No. XDB070301).
Corresponding Authors:  Corresponding author. E-mail: cuizhang@iphy.ac.cn   

Cite this article: 

Peiwei You(游佩桅), Jiyu Xu(徐纪玉), Cui Zhang(张萃), and Sheng Meng(孟胜)$ Water on surfaces from first-principles molecular dynamics 2020 Chin. Phys. B 29 116804

Fig. 1.  

(a) Snapshot of the Au20 cluster in water, where yellow, red, and grey spheres represent gold, oxygen, and hydrogen atoms, respectively. The arrow denotes polarization direction of the laser field. (b) Time evolution of the laser field with field strength Emax = 2.3 V/Å and frequency ℏ ω = 2.81 eV. Under this laser pulse, time-evolved O–H bond lengths dOH of all water molecules with (c) and without (d) Au20 cluster are shown. (e) Atomic configurations at time t = 0, 16 fs, 18 fs, and 21 fs. Reprinted with permission from Ref. [32].

Fig. 2.  

(a) Configuration of the initiation step of water trimer dissociation on the PuO2 (110) surface. (b) Electron density difference contour of the configuration shown in (a). Reprinted with permission from Ref. [63].

Fig. 3.  

(a) The atomistic structure of graphdiyne. (b) The water flow across graphdiyne versus temperature and pressure. (c) the trajectories of proton diffusion at the water–graphdiyne interface. (d) The free energy barrier for transmembrane (TM) proton transfer and proton transfer in bulk water. The dash line indicates the kBT at 300 K. Reprinted with permission from Ref. [84].

[1]
Chen L, Shi G, Shen J, Peng B, Zhang B, Wang Y, Bian F, Wang J, Li D, Qian Z, Xu G, Liu G, Zeng J, Zhang L, Yang Y, Zhou G, Wu M, Jin W, Li J, Fang H 2017 Nature 550 380 DOI: 10.1038/nature24044
[2]
Shi G, Chen L, Yang Y, Li D, Qian Z, Liang S, Yan L, Li L H, Wu M, Fang H 2018 Nat. Chem. 10 776 DOI: 10.1038/s41557-018-0061-4
[3]
Velasco-Velez J J, Wu C H, Pascal T A, Wan L F, Guo J, Prendergast D, Salmeron M 2014 Science 346 831 DOI: 10.1126/science.1259437
[4]
Guo J, Lü J T, Feng Y, Chen J, Peng J, Lin Z, Meng X, Wang Z, Li X Z, Wang E G, Jiang Y 2016 Science 352 321 DOI: 10.1126/science.aaf2042
[5]
Zou X, Zhang Y 2015 Chem. Soc. Rev. 44 5148 DOI: 10.1039/C4CS00448E
[6]
Kudo A, Miseki Y 2009 Chem. Soc. Rev. 38 253 DOI: 10.1039/B800489G
[7]
Maeda K, Domen K 2007 J. Phys. Chem. C 111 7851 DOI: 10.1021/jp070911w
[8]
Wang X, Maeda K, Thomas A, Takanabe K, Xin G, Carlsson J M, Domen K, Antonietti M 2009 Nat. Mater. 8 76 DOI: 10.1038/nmat2317
[9]
Wang Y, Suzuki H, Xie J, Tomita O, Martin D J, Higashi M, Kong D, Abe R, Tang J 2018 Chem. Rev. 118 5201 DOI: 10.1021/acs.chemrev.7b00286
[10]
Buelke C, Alshami A, Casler J, Lewis J, Al-Sayaghi M, Hickner M A 2018 Desalination 448 113 DOI: 10.1016/j.desal.2018.09.008
[11]
Pendergast M M, Hoek E M V 2011 Energy Environ. Sci. 4 1946 DOI: 10.1039/c0ee00541j
[12]
Shannon M A, Bohn P W, Elimelech M, Georgiadis J G, Marinas B J, Mayes A M 2008 Nature 452 301 DOI: 10.1038/nature06599
[13]
Elimelech M, Phillip W A 2011 Science 333 712 DOI: 10.1126/science.1200488
[14]
Hohenberg P, Kohn W 1964 Phys. Rev. 136 B864 DOI: 10.1103/PhysRev.136.B864
[15]
Kohn W, Sham L J 1965 Phys. Rev. 140 A1133 DOI: 10.1103/PhysRev.140.A1133
[16]
Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 DOI: 10.1103/PhysRevLett.77.3865
[17]
Schwegler E, Grossman J C, Gygi F, Galli G 2004 J. Chem. Phys. 121 5400 DOI: 10.1063/1.1782074
[18]
Grossman J C, Schwegler E, Draeger E W, Gygi F, Galli G 2004 J. Chem. Phys. 120 300 DOI: 10.1063/1.1630560
[19]
Burke K 2012 J. Chem. Phys. 136 150901 DOI: 10.1063/1.4704546
[20]
Zhang C, Donadio D, Gygi F, Galli G 2011 J. Chem. Theory Comput. 7 1443 DOI: 10.1021/ct2000952
[21]
Wang J, Roman-Perez G, Soler J M, Artacho E, Fernandez-Serra M V 2011 J. Chem. Phys. 134 024516 DOI: 10.1063/1.3521268
[22]
Ataca C, Sahin H, Ciraci S 2012 J. Phys. Chem. C 116 8983 DOI: 10.1021/jp212558p
[23]
Singh A K, Mathew K, Zhuang H L, Hennig R G 2015 J. Phys. Chem. Lett. 6 1087 DOI: 10.1021/jz502646d
[24]
Sun J, Ruzsinszky A, Perdew J P 2015 Phys. Rev. Lett. 115 036402 DOI: 10.1103/PhysRevLett.115.036402
[25]
Sun J, Remsing R C, Zhang Y, Sun Z, Ruzsinszky A, Peng H, Yang Z, Paul A, Waghmare U, Wu X, Klein M L, Perdew J P 2016 Nat. Chem. 8 831 DOI: 10.1038/nchem.2535
[26]
Liechtenstein A I, Anisimov V V, Zaanen J 1995 Phys. Rev. B 52 R5467 DOI: 10.1103/PhysRevB.52.R5467
[27]
Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J, Sutton A P 1998 Phys. Rev. B 57 1505 DOI: 10.1103/PhysRevB.57.1505
[28]
C. Tully J 1998 Faraday Discuss. 110 407 DOI: 10.1039/a801824c
[29]
Meng S, Kaxiras E 2008 J. Chem. Phys. 129 054110 DOI: 10.1063/1.2960628
[30]
Linic S, Christopher P, Ingram D B 2011 Nat. Mater. 10 911 DOI: 10.1038/nmat3151
[31]
Yan L, Meng S 2017 Sci. China-Phys. Mech. Astron. 60 027032 DOI: 10.1007/s11433-016-0442-6
[32]
Yan L, Xu J, Wang F, Meng S 2018 J. Phys. Chem. Lett. 9 63 DOI: 10.1021/acs.jpclett.7b02957
[33]
Gomes Silva C, Juárez R, Marino T, Molinari R, García H 2011 J. Am. Chem. Soc. 133 595 DOI: 10.1021/ja1086358
[34]
Awate S V, Deshpande S S, Rakesh K, Dhanasekaran P, Gupta N M 2011 Phys. Chem. Chem. Phys. 13 11329 DOI: 10.1039/c1cp21194c
[35]
Robatjazi H, Bahauddin S M, Doiron C, Thomann I 2015 Nano Lett. 15 6155 DOI: 10.1021/acs.nanolett.5b02453
[36]
Kang J H, Kim D S, Park Q H 2009 Phys. Rev. Lett. 102 093906 DOI: 10.1103/PhysRevLett.102.093906
[37]
Yan L, Wang F, Meng S 2016 ACS Nano 10 5452 DOI: 10.1021/acsnano.6b01840
[38]
Rini M, Magnes B Z, Pines E, Nibbering E T J 2003 Science 301 349 DOI: 10.1126/science.1085762
[39]
Xu Y, Kraft M, Xu R 2016 Chem. Soc. Rev. 45 3039 DOI: 10.1039/C5CS00729A
[40]
Yeh T F, Syu J M, Cheng C, Chang T H, Teng H 2010 Adv. Funct. Mater. 20 2255 DOI: 10.1002/adfm.v20:14
[41]
Huang C, Chen C, Zhang M, Lin L, Ye X, Lin S, Antonietti M, Wang X 2015 Nat. Commun. 6 7698 DOI: 10.1038/ncomms8698
[42]
Dai L, Xue Y, Qu L, Choi H J, Baek J B 2015 Chem. Rev. 115 4823 DOI: 10.1021/cr5003563
[43]
Liu J, Liu Y, Liu N, Han Y, Zhang X, Huang H, Lifshitz Y, Lee S T, Zhong J, Kang Z 2015 Science 347 970 DOI: 10.1126/science.aaa3145
[44]
Jiao Y, Zheng Y, Chen P, Jaroniec M, Qiao S Z 2017 J. Am. Chem. Soc. 139 18093 DOI: 10.1021/jacs.7b10817
[45]
Liu G, Niu P, Sun C, Smith S C, Chen Z, Lu G Q, Cheng H M 2010 J. Am. Chem. Soc. 132 11642 DOI: 10.1021/ja103798k
[46]
Zhang J, Sun J, Maeda K, Domen K, Liu P, Antonietti M, Fu X, Wang X 2011 Energy Environ. Sci. 4 675 DOI: 10.1039/C0EE00418A
[47]
Li X, Bi W, Zhang L, Tao S, Chu W, Zhang Q, Luo Y, Wu C, Xie Y 2016 Adv. Mater. 28 2427 DOI: 10.1002/adma.201505281
[48]
Zhang L, Long R, Zhang Y, Duan D, Xiong Y, Zhang Y, Bi Y 2020 Angew. Chem. Int. Ed. 59 6224 DOI: 10.1002/anie.v59.15
[49]
Wu H Z, Liu L M, Zhao S J 2014 Phys. Chem. Chem. Phys. 16 3299 DOI: 10.1039/c3cp54333a
[50]
Aspera S M, David M, Kasai H 2010 Jpn. J. Appl. Phys. 49 115703 DOI: 10.1143/JJAP.49.115703
[51]
Wu H Z, Liu L M, Zhao S J 2015 Appl. Surf. Sci. 358 363 DOI: 10.1016/j.apsusc.2015.06.187
[52]
Steinmann S N, Melissen S T A G, Le Bahers T, Sautet P 2017 J. Mater. Chem. A 5 5115 DOI: 10.1039/C6TA08939A
[53]
You P W, Chen D Q, Lian C, Zhang C, Meng S 2020 WIREs Comput Mol Sci. e1492 DOI: 10.1002/wcms.1492
[54]
You P W, Lian C, Xu J Y, Zhang C, Meng S 2020 submitted
[55]
Ma H, Feng J, Jin F, Wei M, Liu C, Ma Y 2018 Nanoscale 10 15624 DOI: 10.1039/C8NR04505D
[56]
Haschke J M, Allen T H, Martz J C 1998 J. Alloys Compd. 271–273 211 DOI: 10.1021/j100624a003
[57]
Stakebake J L 1973 The Journal of Physical Chemislry 77 581 DOI: 10.1021/j100624a003
[58]
Paffett M T, Kelly D, Joyce S A, Morris J, Veirs K 2003 J. Nucl. Mater. 322 45 DOI: 10.1016/S0022-3115(03)00315-5
[59]
Wu X, Ray A K 2002 Phys. Rev. B 65 085403 DOI: 10.1103/PhysRevB.65.085403
[60]
Jomard G, Bottin F, Geneste G 2014 J. Nucl. Mater. 451 28 DOI: 10.1016/j.jnucmat.2014.03.012
[61]
Tegner B E, Molinari M, Kerridge A, Parker S C, Kaltsoyannis N 2017 J. Phys. Chem. C 121 1675 DOI: 10.1021/acs.jpcc.6b10986
[62]
Wellington J P W, Kerridge A, Austin J, Kaltsoyannis N 2016 J. Nucl. Mater. 482 124 DOI: 10.1016/j.jnucmat.2016.10.005
[63]
Zhang C, Yang Y, Zhang P 2017 J. Phys. Chem. C 122 371 DOI: 10.1021/acs.jpcc.7b08864
[64]
Zhang C, Yang Y, Zhang P 2019 Sci. China-Phys. Mech. Astron. 62 107002 DOI: 10.1007/s11433-018-9369-4
[65]
Petit L, Svane A, Szotek Z, Temmerman W M, Stocks G M 2010 Phys. Rev. B 81 045108 DOI: 10.1103/PhysRevB.81.045108
[66]
Keller C 1973 Comprehensive Inorganic Chemistry Bailar J C et al. Oxford Pergamon 219 276
[67]
Wang X X, Wang S, Zhang C, Yang Y, Zhang P 2019 J. Phys.: Condens. Matter 31 265001 DOI: 10.1088/1361-648X/ab1468
[68]
Cheng Y, Ying Y, Japip S, Jiang S D, Chung T S, Zhang S, Zhao D 2018 Adv. Mater. 30 1870355 DOI: 10.1002/adma.v30.47
[69]
Prozorovska L, Kidambi P R 2018 Adv. Mater. 30 e1801179 DOI: 10.1002/adma.201801179
[70]
Wang L, Boutilier M S H, Kidambi P R, Jang D, Hadjiconstantinou N G, Karnik R 2017 Nat. Nanotechnol. 12 509 DOI: 10.1038/nnano.2017.72
[71]
Achtyl J L, Unocic R R, Xu L, Cai Y, Raju M, Zhang W, Sacci R L, Vlassiouk I V, Fulvio P F, Ganesh P, Wesolowski D J, Dai S, van Duin A C, Neurock M, Geiger F M 2015 Nat. Commun. 6 6539 DOI: 10.1038/ncomms7539
[72]
Surwade S P, Smirnov S N, Vlassiouk I V, Unocic R R, Veith G M, Dai S, Mahurin S M 2015 Nat. Nanotechnol. 10 459 DOI: 10.1038/nnano.2015.37
[73]
Nair R R, Wu H A, Jayaram P N, Grigorieva I V, Geim A K 2012 Science 335 442 DOI: 10.1126/science.1211694
[74]
Joshi R K, Carbone P, Wang F C, Kravets V G, Su Y, Grigorieva I V, Wu H A, Geim A K, Nair R R 2014 Science 343 752 DOI: 10.1126/science.1245711
[75]
Li G, Li Y, Liu H, Guo Y, Li Y, Zhu D 2010 Chem. Commun. 46 3256 DOI: 10.1039/b922733d
[76]
Jia Z, Li Y, Zuo Z, Liu H, Huang C, Li Y 2017 Acc. Chem. Res. 50 2470 DOI: 10.1021/acs.accounts.7b00205
[77]
Gao X, Liu H, Wang D, Zhang J 2019 Chem. Soc. Rev. 48 908 DOI: 10.1039/C8CS00773J
[78]
Huang C, Li Y, Wang N, Xue Y, Zuo Z, Liu H, Li Y 2018 Chem. Rev. 118 7744 DOI: 10.1021/acs.chemrev.8b00288
[79]
Li Y, Xu L, Liu H, Li Y 2014 Chem. Soc. Rev. 43 2572 DOI: 10.1039/c3cs60388a
[80]
Xue M, Qiu H, Guo W 2013 Nanotechnology 24 505720 DOI: 10.1088/0957-4484/24/50/505720
[81]
Zhu C, Li H, Zeng X C, Wang E G, Meng S 2013 Sci. Rep. 3 3163 DOI: 10.1038/srep03163
[82]
Bartolomei M, Carmona-Novillo E, Hernandez M I, Campos-Martinez J, Pirani F, Giorgi G, Yamashita K 2014 J. Phys. Chem. Lett. 5 751 DOI: 10.1021/jz4026563
[83]
Xu J, Zhu C, Wang Y, Li H, Huang Y, Shen Y, Francisco J S, Zeng X C, Meng S 2018 Nano Res. 12 587 DOI: 10.1007/s12274-018-2258-7
[84]
Xu J, Jiang H, Shen Y, Li X Z, Wang E G, Meng S 2019 Nat. Commun. 10 3971 DOI: 10.1038/s41467-019-11899-y
[85]
Ochi S, Kamishima O, Mizusaki J, Kawamura J 2009 Solid State Ionics 180 580 DOI: 10.1016/j.ssi.2008.12.035
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