Doping and strain effect on hydrogen evolution reaction catalysts of NiP<sub>2</sub>

Zhang Feng; Lian Sen; Wang Ming-Yue; Chen Xue; Yin Ji-Kang; He Lei; Pan Hua-Qing; Ren Jun-Feng; Chen Mei-Na

doi:10.7498/aps.70.20210298

Abstract

Hydrogen production through electrolyzing water can transfer the energy from solar energy, wind energy and other sustainable energy to hydrogen, a clean energy carrier with high energy density. The NiP₂ has attracted much attention as a cheap electrocatalyst with high catalytic performance for hydrogen evolution reaction (HER). In this paper, the adsorption energy, Gibbs free energy and exchange current densities at different sites on NiP₂ (100) surface are calculated. On this basis, the effect of strain and doping on the HER catalytic performance of NiP₂ are studied. By calculation, we find that when H is adsorbed on the top site of P atom on NiP₂ (100) surface, the exchange current density is the closest to the top of volcanic curve, so the top site of P atom on NiP₂ (100) surface is the catalytic active site. The effect of doping and strain on the catalytic performance of NiP₂ are analyzed. 1) According to the range of strain produced by the common experimental technology, the effects of 1% and 3% tensile and compressive strain are calculated. It is found that 1% compressive strain can improve the catalytic performance of NiP₂, while when 3% compressive strain or a 1% or 3% tensile strain is applied, the catalytic performance of NiP₂ is not enhanced. 2) The effects of doping transition metal elements (Co, Fe, Mn, Mo, Cu, W, Cr) and non-metallic elements (N, C, S) on the catalytic performance of NiP₂ are calculated. It is found that doping non-metallic element S can significantly improve the HER catalytic performance of the top site of P atom, while the doping of transition metal elements Mn, Mo, W, Co, Cr, Fe, Cu and non-metallic elements N, C have no effect on this site. The doping of transition metal element (catalytic activity: Mn > Mo > W > Co > Cr > Fe > Ni) Mn can make the catalytic performance of inactive site improved to that of the active site, thus indirectly improving the catalytic performance of NiP₂. Our work reveals the micro mechanism of the effect of doping and strain on the performance of HER electrocatalyst, which provides a new perspective for designing the high performance HER electrocatalyst.

Keywords:

Authors and contacts

School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

Corresponding author: Chen Mei-Na, mnchen@sdnu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 51602183, 11674197) and the Shandong Provincial Natural Science Foundation, China (Grant No. ZR2014BP003)

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References

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Cited By

图 1 (a) NiP₂(100)表面的俯视图和NiP₂(100)表面的不同吸附位点; (b) NiP₂(100)表面的侧视图

Figure 1. (a) Top view of NiP₂ (100) surface and different adsorption sites on NiP₂ (100) surface; (b) side view of NiP₂ (100) surface.

DownLoad: Full-Size Img PowerPoint

图 2 NiP₂(100)表面不同吸附位点的ΔG, 虚线表示H吸附位点的偏移

Figure 2. ΔG on different adsorption sites on NiP₂ (100) surface, the dashed line indicates the shift of H adsorption site.

DownLoad: Full-Size Img PowerPoint

图 3 当电荷转移系数α = 0.45(黑色曲线)时, NiP₂(100)表面ΔG与${j_0}$的火山型曲线, 空心符号表示通过吉布斯自由能获得的单个位点的理论交换电流密度

Figure 3. Volcano plot between ${j_0}$ and ΔG with charge-transfer coefficient α = 0.45 (black solid line) of NiP₂ (100) surface. The hollow symbols represent the theoretical exchange current density of a single site obtained by the value of Gibbs free energy.

DownLoad: Full-Size Img PowerPoint

图 4 (a) 过渡金属和非金属元素掺杂前后H吸附在NiP₂(100)表面位点1(P的top位点)上和掺杂原子上的ΔG; (b) 过渡金属掺杂前后H吸附在NiP₂(100)表面位点2(Ni的top位点)上和掺杂的过渡金属原子上的ΔG; (c)掺杂非金属原子前后H分别吸附在NiP₂(100)表面位点1(P的top位点)和掺杂的非金属原子上的ΔG; 虚线表示H吸附位点有所偏移

Figure 4. (a) ΔG of H adsorbed on site 1 (top site of P atom) of NiP₂ (100) surface before and after doping, (b) ΔG of H adsorbed on site 2 (top site of Ni atom) and top site of doped transition metal atom before and after doping transition metal atom respectively, (c) ΔG of H adsorbed on site 1 (top site of P atom) and top site of doped non-metallic atom on NiP₂ (100) surface before and after doping non-metallic atom respectively. The dashed line indicates the shift of H adsorption site.

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图 5 NiP₂(100)表面不同应变的ΔG

Figure 5. ΔG with different strain on NiP₂ (100) surface.

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表 1 NiP₂(100)表面的不同位点的吸附能ΔE

Table 1. Adsorption energy (ΔE ) of different sites of NiP₂ (100) surface.

位点 ΔE/eV

1 –0.209
2 0.674
3 移动到位点1
4 0.596
5 0.614

DownLoad: CSV

map

[1]	Xu X, Pan Y, Zhong Y, Ran R, Shao Z 2020 Mater. Horiz. 7 2519 Google Scholar
[2]	Chen M N, Xuan Y, Zhang F, He L, Wang X, Pan H Q, Ren J F, Lin Z J 2020 Int. J. Hydrogen Energy 45 14964 Google Scholar
[3]	Geng C L, Yu X X, Wang P P, Cheng J G, Hong T 2020 J. Eur. Ceram. Soc. 40 3104 Google Scholar
[4]	Zhu Z W, Zhu L, Li J R, Tang J F, Li G, Hsieh Y K, Wang T H, Wang C F 2016 J. Colloid. Interface Sci. 466 28 Google Scholar
[5]	Lin X H, Gossenberger F, Groβ A 2016 Ind. Eng. Chem. Res. 55 11107 Google Scholar
[6]	Lin J, Chen L, Liu T, Xia C R, Chen C S, Zhan Z L 2018 J. Power Sources 374 175 Google Scholar
[7]	Yue J L, Zhou Y N, Shi S Q, Shadike Z, Huang X Q, Luo J, Yang Z Z, Li H, Gu L, Yang X Q, Fu Z W 2015 Reports 5 8810 Google Scholar
[8]	Sun M, Xuan Y, Liu G Y, Liu Y L, Zhang F, Ren J F, Chen M N 2020 J. Magn. Magn. Mater. 504 166670 Google Scholar
[9]	陈美娜, 张蕾, 高慧颖, 宣言, 任俊峰, 林子敬 2018 67 088202 Google Scholar Chen M N, Zhang L, Gao H Y, Xuan Y, Ren J F, Lin Z J 2018 Acta Phys. Sin. 67 088202 Google Scholar
[10]	Chen M N, Gao H Y, Zhang L, Xuan Y, Ren J F, Ni M, Lin Z J 2019 Ceram. Int. 45 3977 Google Scholar
[11]	He L, Xuan Y, Zhang F, Wang X, Pan H Q, Ren J F, Chen M N 2020 Int. J. Hydrogen Energy 46 1096 Google Scholar
[12]	Wei Z L, Hou J, Zhu Z W 2016 J. Alloys. Compd. 683 474 Google Scholar
[13]	Yang W C, Bi Y J, Qin Y P, Liu Y, Zhang X H, Yang B C, Wu Q, Wang D Y, Shi S Q 2015 J. Power Sources 275 785 Google Scholar
[14]	Shi S Q, Gao J, Liu Y, Zhao Y, Wu Q, Ju W W, Ouyang C Y, Xiao R J 2016 Chin. Phys. B 25 018212 Google Scholar
[15]	He W J, Han L L, Hao Q Y, Zheng X R, Li Y, Zhang J, Liu C C, Liu H, Xin H L 2019 ACS Energy Lett. 4 2905 Google Scholar
[16]	Conway B E, Tilak B V 2002 Electrochim. Acta 47 3571 Google Scholar
[17]	Ouyang T, Chen A N, He Z Z, Liu Z Q, Tong Y X 2018 Chem. Commun. 54 9901 Google Scholar
[18]	Gong S Q, Jiang Z J, Shi P H, Fan J C, Xu Q J, Min Y L 2018 Appl. Catal. B 238 318 Google Scholar
[19]	Zhang Y Y, Lei H W, Duan D L, Villota E, Liu C, Ruan R 2018 ACS Appl. Mater. Interfaces 10 20429 Google Scholar
[20]	Xiao P, Sk M A, Thia L, Ge X M, Lim R J, Wang J Y, Lim K H, Wang X 2014 Energy Environ. Sci. 7 2624 Google Scholar
[21]	Aravind S S J, Ramanujachary K, Mugweru A, Vaden T D 2015 Appl. Catal. A Gen. 490 101 Google Scholar
[22]	Wu Z X, Wang J, Xia K D, Lei W, Liu X, Wang D L 2018 J. Mater. Chem. A 6 616 Google Scholar
[23]	Xu Y L, Yan M F, Liu Z, Wang J Y, Zhai Z Z, Ren B, Dong X X, Miao J F, Liu Z F 2020 Electrochim. Acta 363 137151 Google Scholar
[24]	Wang J B, Chen W L, Wang T, Bate N, Wang C, Wang E 2018 Nano Res. 011 4535 Google Scholar
[25]	Harnisch F, Sievers G, Schrder U 2009 Appl. Catal. B 89 455 Google Scholar
[26]	Ojha K, Saha S, Kumar B, Hazra K S, Ganguli A K 2016 Chemcatchem 8 1218 Google Scholar
[27]	Han L, Dong S J, Wang E 2016 Adv. Mater. 28 9266 Google Scholar
[28]	Wang X D, Zhou H P, Zhang D K, Pi M Y, Feng J J, Chen S J 2018 J. Power Sources 387 1 Google Scholar
[29]	Tian H, Wang X D, Li H Y, Pi M Y, Zhang D K, Chen S J 2020 Energy Technol. 8 1900936 Google Scholar
[30]	Owens-Baird B, Sousa J P S, Ziouani Y, Petrovykh D Y, Zarkevich N A, Johnson D D, Kolen'Ko Y V, Kovnir K 2020 Chem. Sci. 11 5007 Google Scholar
[31]	Wang T T, Guo X S, Zhang J Y, Xiao W, Xi P X, Peng S L, Gao D Q 2019 J. Mater. Chem. A 7 4971 Google Scholar
[32]	Jain A, Sadan M B, Ramasubramaniam A 2020 J. Phys. Chem. C 124 12324 Google Scholar
[33]	Li Z, Feng Y, Liang Y L, Cheng C Q, Dong C K, Liu H, Du X W 2020 Adv. Mater. 32 1908521 Google Scholar
[34]	Ling T, Yan D Y, Wang H, Jiao Y, Hu Z P, Zheng Y, Zheng L R, Mao J, Liu H, Du X W, Jaroniec M, Qiao S Z 2017 Nat. Commun. 8 1509 Google Scholar
[35]	Wu J B, Li P P, Pan Y T, Warren S, Yin X, Yang H 2012 Chem. Soc. Rev. 41 8066 Google Scholar
[36]	Navickas E, Chen Y, Lu Q Y, Wallisch W, Huber T M, Bernardi J, Stöger-Pollach M, Friedbacher G, Hutter H, Yildiz B, Fleig J 2017 ACS Nano 11 11475 Google Scholar
[37]	Gopal C B, García-Melchor M, Lee S C, Shi Y Z, Shavorskiy A, Monti M, Guan Z X, Sinclair R, Bluhm H, Vojvodic A, Chueh W C 2017 Nat. Commun. 8 15360 Google Scholar
[38]	Kato H, Tottori Y, Sasaki K 2014 Exp. Mech. 54 489 Google Scholar
[39]	Castellanos-Gomez A, Roldán R, Cappelluti E, Buscema M, Guinea F, Zant H S J, Steele G A 2013 Nano Lett. 13 5361 Google Scholar
[40]	Du M S, Cui L S, Cao Y, Bard A J 2015 J. Am. Chem. Soc. 137 7397 Google Scholar
[41]	Kresse G, Furthmüller J 1996 Phys. Rev. B Condens. Matter. 54 11169 Google Scholar
[42]	Perdew J P, Burke K, Ernzerhof M 1998 Phys. Rev. Lett. 77 3865 Google Scholar
[43]	He B, Chi S, Ye A, Mi P, Zhang L, Pu B, Zou Z, Ran Y, Zhao Q, Wang D 2020 Scientific Data 7 151 Google Scholar
[44]	Hansen M H, Stern L A, Feng L G, Rossmeisl J, Hu X L 2015 Phys. Chem. Chem. Phys. 17 10823 Google Scholar
[45]	Qu Y J, Pan H, Kwok C T, Wang Z S 2015 Phys. Chem. Chem. Phys. 17 24820 Google Scholar
[46]	Medford A J, Vojvodic A, Hummelshøj J S, Voss J, Abild-Pedersen F, Studt F, Bligaard T, Nilsson A, Nørskov J K 2015 J. Catal. 328 36 Google Scholar
[47]	Zhang Y, Jiao Y, Jaroniec M, Qiao S Z 2014 Angew. Chem. Int. Ed. Engl. 54 52 Google Scholar
[48]	Tsai C, Chan K, Abild-Pedersen F, NøRskov J K 2014 Phys. Chem. Chem. Phys. 16 13156 Google Scholar
[49]	Jiao Y, Zheng Y, Davey K, Qiao S Z 2016 Nat. Energy 1 16130 Google Scholar
[50]	Noerskov J K, Bligaard T, Logadottir A, Kitchin J R, Chen J G, Pandelov S, Stimming U 2005 J. Cheminform 36 e12154 Google Scholar
[51]	Liu X, Zhang L, Zheng Y, Guo Z, Zhu Y M, Chen H J, Li F, Liu P P, Yu B, Wang X W, Liu J, Chen Y 2019 Adv. Sci. 6 1801898 Google Scholar
[52]	Wang L, Zeng Z H, Gao W P, Maxson T, Raciti D, Giroux M, Pan X Q, Wang C, Greeley J 2019 Science 363 870 Google Scholar
[53]	Luo M C, Guo S J 2017 Nat. Rev. Mater. 2 17059 Google Scholar
[54]	Zhu H, Gao G H, Du M L, Zhou J H, Wang K, Wu W B, Chen X, Li Y, Ma P M, Dong W F, Duan F, Chen M Q, Wu G M, Wu J D, Yang H T, Guo S J 2018 Adv. Mater. 30 1707301 Google Scholar
[55]	Potapenko D V, Li Z S, Kysar J W, Osgood R M 2014 Nano Lett. 14 6185 Google Scholar

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Doping and strain effect on hydrogen evolution reaction catalysts of NiP₂

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Corresponding author: Chen Mei-Na, mnchen@sdnu.edu.cn

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位点	ΔE/eV
1	–0.209
2	0.674
3	移动到位点1
4	0.596
5	0.614

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Doping and strain effect on hydrogen evolution reaction catalysts of NiP2

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Corresponding author: Chen Mei-Na, mnchen@sdnu.edu.cn

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Doping and strain effect on hydrogen evolution reaction catalysts of NiP₂