Theory-driven design of high-valence metal sites for water oxidation confirmed using in situ soft X-ray absorption

Zheng, Xueli; Zhang, Bo; De Luna, Phil; Liang, Yufeng; Comin, Riccardo; Voznyy, Oleksandr; Han, Lili; Garcia de Arquer, F. Pelayo; Liu, Min; Dinh, Cao Thang; Regier, Tom; Dynes, James J.; He, Sisi; Xin, Huolin L.; Peng, Huisheng; Prendergast, David; Du, Xiwen; Sargent, Edward H.

doi:10.1038/nchem.2886

Title: Theory-driven design of high-valence metal sites for water oxidation confirmed using in situ soft X-ray absorption

Journal Article · Mon Nov 20 00:00:00 EST 2017 · Nature Chemistry

DOI:https://doi.org/10.1038/nchem.2886· OSTI ID:1431449

^[1];

^[2];

; Liang, Yufeng ^[3]; Comin, Riccardo ^[4];

^[4]; Han, Lili ^[5]; Garcia de Arquer, F. Pelayo ^[4]; Liu, Min ^[4]; Dinh, Cao Thang ^[4]; Regier, Tom ^[6]; Dynes, James J. ^[6]; He, Sisi ^[7];

^[8]; Peng, Huisheng ^[7]; Prendergast, David ^[3]; Du, Xiwen ^[9];

^[4]

Univ. of Toronto, ON (Canada). Dept. of Electrical and Computer Engineering; Tianjin Univ. (China). Inst. of New-Energy Materials and School of Materials Science and Engineering
Univ. of Toronto, ON (Canada). Dept. of Electrical and Computer Engineering; Fudan Univ., Shanghai (China). State Key Lab. of Molecular Engineering of Polymers, Dept. of Macromolecular Science and Lab. of Advanced Materials
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). The Molecular Foundry
Univ. of Toronto, ON (Canada). Dept. of Electrical and Computer Engineering
Tianjin Univ. (China). Inst. of New-Energy Materials and School of Materials Science and Engineering; Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
Canadian Light Sources, Inc., Saskatoon, SK (Canada)
Fudan Univ., Shanghai (China). State Key Lab. of Molecular Engineering of Polymers, Dept. of Macromolecular Science and Lab. of Advanced Materials
Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
Tianjin Univ. (China). Inst. of New-Energy Materials and School of Materials Science and Engineering

The efficiency with which renewable fuels and feedstocks are synthesized from electrical sources is limited at present by the sluggish oxygen evolution reaction (OER) in pH-neutral media. Here, we took the view that generating transition metal sites with high valence at low applied bias should improve the activity of neutral OER catalysts. Using density functional theory, we find that the formation energy of desired Ni⁴⁺ sites is systematically modulated by incorporating judicious combinations of Co, Fe and non-metal phosphorus. Here we synthesized NiCoFeP oxyhydroxides and probed their oxidation kinetics by employing in situ soft X-ray absorption (sXAS). In situ sXAS studies of neutral-pH OER catalysts indicate ready promotion of Ni⁴⁺ under low overpotential conditions. NiCoFeP catalyst outperforms IrO₂ and retains its performance following 100 hours of operation. We showcase NiCoFeP in a membrane-free CO₂ electroreduction system that achieves a 1.99 V cell voltage at 10 mA cm^-2, reducing CO₂ into CO and oxidizing H₂O to O₂ with a 64% electricity-to-chemical-fuel efficiency.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Ontario Research Fund; Natural Sciences and Engineering Research Council of Canada (NSERC); Canadian Inst. for Advanced Research (CIFAR); China Scholarship Council (CSC); National Basic Research Program of China; Shanghai Science and Technology Committee (STCSM); National Natural Science Foundation of China (NSFC); Univ. of Toronto (Canada); Canadian Light Sources, Inc., Saskatoon, SK (Canada); Beijing Synchrotron Radiation Facility; Southern Ontario Smart Computing Innovation Platform (SOSCIP)

Grant/Contract Number:: SC0012704; AC02-05CH11231; 20140625004; 2014CB931703; 16JC1400702; 14ZR14110200; 21503079; 201406745001

OSTI ID:: 1431449

Report Number(s):: BNL-203448-2018-JAAM; TRN: US1802778

Journal Information:: Nature Chemistry, Vol. 10, Issue 2; ISSN 1755-4330

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 373 works

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Intensification of anodic charge transfer by contaminant degradation for efficient H ₂ production Zhang, Kai; Zhang, Gong; Qu, Jiuhui Journal of Materials Chemistry A, Vol. 6, Issue 22 https://doi.org/10.1039/c8ta01849a	journal	January 2018
Nanostructured NiFe (oxy)hydroxide with easily oxidized Ni towards efficient oxygen evolution reactions Zhong, Dazhong; Zhang, Lei; Li, Chengcheng Journal of Materials Chemistry A, Vol. 6, Issue 35 https://doi.org/10.1039/c8ta04721a	journal	January 2018
Unveiling the active sites of Ni–Fe phosphide/metaphosphate for efficient oxygen evolution under alkaline conditions Huang, Can; Zou, Ying; Ye, Ya-Qian Chemical Communications, Vol. 55, Issue 53 https://doi.org/10.1039/c9cc03024g	journal	January 2019
Trinuclear Ni( ii ) oriented highly dense packing and π-conjugation degree of metal–organic frameworks for efficient water oxidation Zhai, Zhi-Min; Yang, Xiao-Gang; Yang, Zhao-Tong CrystEngComm, Vol. 21, Issue 39 https://doi.org/10.1039/c9ce00944b	journal	January 2019
Efficient oxygen evolution on mesoporous IrO _x nanosheets Jiang, Bo; Kim, Jeonghun; Guo, Yanna Catalysis Science & Technology, Vol. 9, Issue 14 https://doi.org/10.1039/c9cy00302a	journal	January 2019
In situ growth of layered double hydroxides on boehmite AlOOH for active and stable oxygen evolution in alkaline media He, Shijie; Lin, Hua Nanoscale, Vol. 11, Issue 21 https://doi.org/10.1039/c9nr02148e	journal	January 2019
Modulated transition metal–oxygen covalency in the octahedral sites of CoFe layered double hydroxides with vanadium doping leading to highly efficient electrocatalysts Yang, Yibin; Ou, Yingqing; Yang, Yang Nanoscale, Vol. 11, Issue 48 https://doi.org/10.1039/c9nr08795h	journal	January 2019
Novel nickel–cobalt phosphite with face-sharing octahedra derived electrocatalyst for efficient water splitting Wu, Jian; Lin, Lingling; Morvan, Francois J. Inorganic Chemistry Frontiers, Vol. 6, Issue 8 https://doi.org/10.1039/c9qi00370c	journal	January 2019
An Fe-doped NiV LDH ultrathin nanosheet as a highly efficient electrocatalyst for efficient water oxidation Wang, Zhaolong; Liu, Wenjun; Hu, Yiming Inorganic Chemistry Frontiers, Vol. 6, Issue 7 https://doi.org/10.1039/c9qi00404a	journal	January 2019
One-step electrodeposition of cerium-doped nickel hydroxide nanosheets for effective oxygen generation Fang, Gang; Cai, Jinhua; Huang, Zhipeng RSC Advances, Vol. 9, Issue 31 https://doi.org/10.1039/c9ra02682g	journal	January 2019
Cobalt (oxy)hydroxide nanosheet arrays with exceptional porosity and rich defects as a highly efficient oxygen evolution electrocatalyst under neutral conditions Chen, Minqi; Xie, Yanyu; Wu, Jun-Xi Journal of Materials Chemistry A, Vol. 7, Issue 17 https://doi.org/10.1039/c9ta00380k	journal	January 2019
A new metal–organic open framework enabling facile synthesis of carbon encapsulated transition metal phosphide/sulfide nanoparticle electrocatalysts Weng, Baicheng; Wang, Xiaoming; Grice, Corey R. Journal of Materials Chemistry A, Vol. 7, Issue 12 https://doi.org/10.1039/c9ta00404a	journal	January 2019
Transition metal electrocatalysts encapsulated into N-doped carbon nanotubes on reduced graphene oxide nanosheets: efficient water splitting through synergistic effects Wan, Wenchao; Wei, Shiqian; Li, Jingguo Journal of Materials Chemistry A, Vol. 7, Issue 25 https://doi.org/10.1039/c9ta03213d	journal	January 2019
The 3d–5d orbital repulsion of transition metals in oxyhydroxide catalysts facilitates water oxidation Wang, Lie; Wen, Yunzhou; Ji, Yujin Journal of Materials Chemistry A, Vol. 7, Issue 24 https://doi.org/10.1039/c9ta03542g	journal	January 2019
Rational construction of macroporous CoFeP triangular plate arrays from bimetal–organic frameworks as high-performance overall water-splitting catalysts Zhang, Ling; Wang, Xingyue; Li, Ang Journal of Materials Chemistry A, Vol. 7, Issue 29 https://doi.org/10.1039/c9ta05282h	journal	January 2019
Photo-induced charge kinetic acceleration in ultrathin layered double hydroxide nanosheets boosts the oxygen evolution reaction Ding, Peng; Luo, Fengting; Wang, Pengdi Journal of Materials Chemistry A, Vol. 8, Issue 3 https://doi.org/10.1039/c9ta12377f	journal	January 2020
Rechargeable Zn–CO ₂ Electrochemical Cells Mimicking Two‐Step Photosynthesis Wang, Xueyuan; Xie, Jiafang; Ghausi, Muhammad Arsalan Advanced Materials, Vol. 31, Issue 17 https://doi.org/10.1002/adma.201807807	journal	February 2019
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Dopant-tuned stabilization of intermediates promotes electrosynthesis of valuable C3 products Zhuang, Tao-Tao; Nam, Dae-Hyun; Wang, Ziyun Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-12788-0	journal	October 2019
Facet-dependent active sites of a single Cu2O particle photocatalyst for CO2 reduction to methanol Wu, Yimin A.; McNulty, Ian; Liu, Cong Nature Energy, Vol. 4, Issue 11 https://doi.org/10.1038/s41560-019-0490-3	journal	November 2019
The formation of (NiFe)S ₂ pyrite mesocrystals as efficient pre-catalysts for water oxidation Ni, Bing; He, Ting; Wang, Jia-ou Chemical Science, Vol. 9, Issue 10 https://doi.org/10.1039/c7sc05452a	journal	January 2018
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Tuning the morphological and electronic structure of amorphous nickel-based electrocatalysts by anion regulation for water oxidation in neutral media Yuan, Gang; Hu, Yujie; Wang, Qiwei Inorganic Chemistry Frontiers, Vol. 6, Issue 11 https://doi.org/10.1039/c9qi00953a	journal	January 2019
Short O–O separation in layered oxide Na _0.67 CoO ₂ enables an ultrafast oxygen evolution reaction Wang, Hao; Wu, Jinpeng; Dolocan, Andrei Proceedings of the National Academy of Sciences, Vol. 116, Issue 47 https://doi.org/10.1073/pnas.1901046116	journal	November 2019
Highly active oxygen evolution integrated with efficient CO ₂ to CO electroreduction Meng, Yongtao; Zhang, Xiao; Hung, Wei-Hsuan Proceedings of the National Academy of Sciences, Vol. 116, Issue 48 https://doi.org/10.1073/pnas.1915319116	journal	November 2019
Transition metal electrocatalysts encapsulated into N-doped carbon nanotubes on reduced graphene oxide nanosheets: efficient water splitting through synergistic effects Wan, Wenchao; Wei, Shiqian; Li, Jingguo Royal Society of Chemistry https://doi.org/10.5167/uzh-183534	text	January 2019
An Amorphous Nickel–Iron‐Based Electrocatalyst with Unusual Local Structures for Ultrafast Oxygen Evolution Reaction Chen, Gao; Zhu, Yanping; Chen, Hao Ming Advanced Materials, Vol. 31, Issue 28 https://doi.org/10.1002/adma.201900883	journal	May 2019
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A Lattice‐Oxygen‐Involved Reaction Pathway to Boost Urea Oxidation Zhang, Longsheng; Wang, Liping; Lin, Haiping Angewandte Chemie, Vol. 131, Issue 47 https://doi.org/10.1002/ange.201909832	journal	November 2019
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Two-dimensional-related catalytic materials for solar-driven conversion of CO _x into valuable chemical feedstocks Zhao, Yufei; Waterhouse, Geoffrey I. N.; Chen, Guangbo Chemical Society Reviews, Vol. 48, Issue 7 https://doi.org/10.1039/c8cs00607e	journal	January 2019
Uncovering near-free platinum single-atom dynamics during electrochemical hydrogen evolution reaction Fang, Shi; Zhu, Xiaorong; Liu, Xiaokang Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-14848-2	journal	February 2020

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