Huang, B. et al. Cation- and pH-dependent hydrogen evolution and oxidation reaction kinetics. JACS Au 1, 1674–1687 (2021).ArticleÂ
CASÂ
PubMedÂ
PubMed CentralÂ
Google ScholarÂ
Strmcnik, D. et al. The role of non-covalent interactions in electrocatalytic fuel-cell reactions on platinum. Nat. Chem. 1, 466–472 (2009).ArticleÂ
CASÂ
PubMedÂ
Google ScholarÂ
Shah, A. H. et al. The role of alkali metal cations and platinum-surface hydroxyl in the alkaline hydrogen evolution reaction. Nat. Catal. 5, 923–933 (2022).ArticleÂ
CASÂ
Google ScholarÂ
Monteiro, M. C. O. et al. Absence of CO2 electroreduction on copper, gold and silver electrodes without metal cations in solution. Nat. Catal. 4, 654–662 (2021).ArticleÂ
CASÂ
Google ScholarÂ
Shin, S.-J. et al. A unifying mechanism for cation effect modulating C1 and C2 productions from CO2 electroreduction. Nat. Commun. 13, 5482 (2022).ArticleÂ
CASÂ
PubMedÂ
PubMed CentralÂ
Google ScholarÂ
Ringe, S. et al. Understanding cation effects in electrochemical CO2 reduction. Energy Environ. Sci. 12, 3001–3014 (2019).ArticleÂ
CASÂ
Google ScholarÂ
Monteiro, M. C. O., Dattila, F., López, N. & Koper, M. T. M. The role of cation acidity on the competition between hydrogen evolution and CO2 reduction on gold electrodes. J. Am. Chem. Soc. 144, 1589–1602 (2022).ArticleÂ
CASÂ
PubMedÂ
Google ScholarÂ
Murata, A. & Hori, Y. Product selectivity affected by cationic species in electrochemical reduction of CO2 and CO at a Cu electrode. Bull. Chem. Soc. Jpn 64, 123–127 (1991).ArticleÂ
CASÂ
Google ScholarÂ
Singh, M. R., Kwon, Y., Lum, Y., Ager, J. W. III & Bell, A. T. Hydrolysis of electrolyte cations enhances the electrochemical reduction of CO2 over Ag and Cu. J. Am. Chem. Soc. 138, 13006–13012 (2016).ArticleÂ
CASÂ
PubMedÂ
Google ScholarÂ
Resasco, J. et al. Promoter effects of alkali metal cations on the electrochemical reduction of carbon dioxide. J. Am. Chem. Soc. 139, 11277–11287 (2017).ArticleÂ
CASÂ
PubMedÂ
Google ScholarÂ
Dubouis, N. et al. Tuning water reduction through controlled nanoconfinement within an organic liquid matrix. Nat. Catal. 3, 656–663 (2020).ArticleÂ
CASÂ
Google ScholarÂ
Nitopi, S. et al. Progress and perspectives of electrochemical CO2 reduction on copper in aqueous electrolyte. Chem. Rev. 119, 7610–7672 (2019).ArticleÂ
CASÂ
PubMedÂ
Google ScholarÂ
Birdja, Y. Y. et al. Advances and challenges in understanding the electrocatalytic conversion of carbon dioxide to fuels. Nat. Energy 4, 732–745 (2019).ArticleÂ
CASÂ
Google ScholarÂ
Chen, L. D., Urushihara, M., Chan, K. & Nørskov, J. K. Electric field effects in electrochemical CO2 reduction. ACS Catal. 6, 7133–7139 (2016).ArticleÂ
CASÂ
Google ScholarÂ
Gu, J. et al. Modulating electric field distribution by alkali cations for CO2 electroreduction in strongly acidic medium. Nat. Catal. 5, 268–276 (2022).ArticleÂ
CASÂ
Google ScholarÂ
Wu, Y., Jiang, Z., Lu, X., Liang, Y. & Wang, H. Domino electroreduction of CO2 to methanol on a molecular catalyst. Nature 575, 639–642 (2019).ArticleÂ
CASÂ
PubMedÂ
Google ScholarÂ
Boutin, E. et al. Aqueous electrochemical reduction of carbon dioxide and carbon monoxide into methanol with cobalt phthalocyanine. Angew. Chem. Int. Ed. 58, 16172–16176 (2019).ArticleÂ
CASÂ
Google ScholarÂ
Kapusta, S. & Hackerman, N. Carbon dioxide reduction at a metal phthalocyanine catalyzed carbon electrode. J. Electrochem. Soc. 131, 1511 (1984).ArticleÂ
CASÂ
Google ScholarÂ
Shi, L.-L., Li, M., You, B. & Liao, R.-Z. Theoretical study on the electro-reduction of carbon dioxide to methanol catalyzed by cobalt phthalocyanine. Inorg. Chem. 61, 16549–16564 (2022).ArticleÂ
CASÂ
PubMedÂ
Google ScholarÂ
Hossain, M. N. et al. Temperature dependent product distribution of electrochemical CO2 reduction on CoTPP/MWCNT composite. Appl. Catal. B 304, 120863 (2022).ArticleÂ
CASÂ
Google ScholarÂ
Su, J. et al. Strain enhances the activity of molecular electrocatalysts via carbon nanotube supports. Nat. Catal. 6, 818–828 (2023).ArticleÂ
CASÂ
Google ScholarÂ
Chang, Q. et al. Metal-coordinated phthalocyanines as platform molecules for understanding isolated metal sites in the electrochemical reduction of CO2. J. Am. Chem. Soc. 144, 16131–16138 (2022).ArticleÂ
CASÂ
PubMedÂ
Google ScholarÂ
Zhang, X. et al. Highly selective and active CO2 reduction electrocatalysts based on cobalt phthalocyanine/carbon nanotube hybrid structures. Nat. Commun. 8, 14675 (2017).ArticleÂ
PubMedÂ
PubMed CentralÂ
Google ScholarÂ
Han, N. et al. Supported cobalt polyphthalocyanine for high-performance electrocatalytic CO2 reduction. Chem 3, 652–664 (2017).ArticleÂ
CASÂ
Google ScholarÂ
Zhu, M., Ye, R., Jin, K., Lazouski, N. & Manthiram, K. Elucidating the reactivity and mechanism of CO2 electroreduction at highly dispersed cobalt phthalocyanine. ACS Energy Lett. 3, 1381–1386 (2018).ArticleÂ
CASÂ
Google ScholarÂ
Wang, L. et al. Electrochemical carbon monoxide reduction on polycrystalline copper: effects of potential, pressure, and pH on selectivity toward multicarbon and oxygenated products. ACS Catal. 8, 7445–7454 (2018).ArticleÂ
CASÂ
Google ScholarÂ
Koper, M. T. M. Theory of multiple proton–electron transfer reactions and its implications for electrocatalysis. Chem. Sci. 4, 2710–2723 (2013).ArticleÂ
CASÂ
Google ScholarÂ
Ledezma-Yanez, I. et al. Interfacial water reorganization as a pH-dependent descriptor of the hydrogen evolution rate on platinum electrodes. Nat. Energy 2, 17031 (2017).ArticleÂ
CASÂ
Google ScholarÂ
Ringe, S. Cation effects on electrocatalytic reduction processes at the example of the hydrogen evolution reaction. Curr. Opin. Electrochem. 39, 101268 (2023).ArticleÂ
CASÂ
Google ScholarÂ
Marcandalli, G., Goyal, A. & Koper, M. T. M. Electrolyte effects on the Faradaic efficiency of CO2 reduction to CO on a gold electrode. ACS Catal. 11, 4936–4945 (2021).ArticleÂ
CASÂ
PubMedÂ
PubMed CentralÂ
Google ScholarÂ
Corbin, N., Zeng, J., Williams, K. & Manthiram, K. Heterogeneous molecular catalysts for electrocatalytic CO2 reduction. Nano Res. 12, 2093–2125 (2019).ArticleÂ
CASÂ
Google ScholarÂ
Goyal, A. & Koper, M. T. M. The interrelated effect of cations and electrolyte pH on the hydrogen evolution reaction on gold electrodes in alkaline media. Angew. Chem. Int. Ed. 60, 13452–13462 (2021).ArticleÂ
CASÂ
Google ScholarÂ
Deringer, V. L., Tchougréeff, A. L. & Dronskowski, R. Crystal orbital hamilton population (COHP) analysis as projected from plane-wave basis sets. J. Phys. Chem. A 115, 5461–5466 (2011).ArticleÂ
CASÂ
PubMedÂ
Google ScholarÂ
Cao, P. et al. Metal single-site catalyst design for electrocatalytic production of hydrogen peroxide at industrial-relevant currents. Nat. Commun. 14, 172 (2023).ArticleÂ
CASÂ
PubMedÂ
PubMed CentralÂ
Google ScholarÂ
Li, J. et al. Mechanism-guided realization of selective carbon monoxide electroreduction to methanol. Nat. Synth. 2, 1194–1201 (2023).ArticleÂ
Google ScholarÂ
Ren, X. et al. In-situ spectroscopic probe of the intrinsic structure feature of single-atom center in electrochemical CO/CO2 reduction to methanol. Nat. Commun. 14, 3401 (2023).ArticleÂ
CASÂ
PubMedÂ
PubMed CentralÂ
Google ScholarÂ
Ding, J. et al. Atomic high-spin cobalt(II) center for highly selective electrochemical CO reduction to CH3OH. Nat. Commun. 14, 6550 (2023).ArticleÂ
CASÂ
PubMedÂ
PubMed CentralÂ
Google ScholarÂ
Kastlunger, G. et al. Using pH dependence to understand mechanisms in electrochemical CO reduction. ACS Catal. 12, 4344–4357 (2022).ArticleÂ
CASÂ
Google ScholarÂ
Liu, X. et al. pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper. Nat. Commun. 10, 32 (2019).ArticleÂ
CASÂ
PubMedÂ
PubMed CentralÂ
Google ScholarÂ
Hori, Y., Takahashi, R., Yoshinami, Y. & Murata, A. Electrochemical reduction of CO at a copper. Electrode. J. Phys. Chem. B 101, 7075–7081 (1997).ArticleÂ
CASÂ
Google ScholarÂ
Warburton, R. E., Soudackov, A. V. & Hammes-Schiffer, S. Theoretical modeling of electrochemical proton-coupled electron transfer. Chem. Rev. 122, 10599–10650 (2022).ArticleÂ
CASÂ
PubMedÂ
Google ScholarÂ
Huang, B. et al. Cation-dependent interfacial structures and kinetics for outer-sphere electron-transfer reactions. J. Phys. Chem. C 125, 4397–4411 (2021).ArticleÂ
CASÂ
Google ScholarÂ
Krȩżel, A. & Bal, W. A formula for correlating pKa values determined in D2O and H2O. J. Inorg. Biochem. 98, 161–166 (2004).ArticleÂ
PubMedÂ
Google ScholarÂ
Choi, C. et al. Efficient electrocatalytic valorization of chlorinated organic water pollutant to ethylene. Nat. Nanotechnol. 18, 160–167 (2023).ArticleÂ
CASÂ
PubMedÂ
Google ScholarÂ
Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, 558–561 (1993).ArticleÂ
CASÂ
Google ScholarÂ
Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996).ArticleÂ
CASÂ
Google ScholarÂ
Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994).ArticleÂ
Google ScholarÂ
Johnson, E. R. & Becke, A. D. A post-Hartree–Fock model of intermolecular interactions: inclusion of higher-order corrections. J. Chem. Phys. 124, 174104 (2006).ArticleÂ
PubMedÂ
Google ScholarÂ
Maintz, S., Deringer, V. L., Tchougréeff, A. L. & Dronskowski, R. LOBSTER: a tool to extract chemical bonding from plane-wave based DFT. J. Comput. Chem. 37, 1030–1035 (2016).ArticleÂ
CASÂ
PubMedÂ
PubMed CentralÂ
Google ScholarÂ
Mathew, K., Sundararaman, R., Letchworth-Weaver, K., Arias, T. A. & Hennig, R. G. Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways. J. Chem. Phys. 140, 084106 (2014).ArticleÂ
PubMedÂ
Google ScholarÂ
Christensen, R., Hansen, H. A. & Vegge, T. Identifying systematic DFT errors in catalytic reactions. Catal. Sci. Technol. 5, 4946–4949 (2015).ArticleÂ
CASÂ
Google ScholarÂ
Hammer, B., Hansen, L. B. & Nørskov, J. K. Improved adsorption energetics within density-functional theory using revised Perdew–Burke–Ernzerhof functionals. Phys. Rev. B 59, 7413–7421 (1999).ArticleÂ
Google ScholarÂ
Wellendorff, J. et al. Density functionals for surface science: exchange-correlation model development with Bayesian error estimation. Phys. Rev. B 85, 235149 (2012).ArticleÂ
Google ScholarÂ
Nørskov, J. K. et al. Origin of the overpotential for oxygen reduction at a fuel-cell cathode. J. Phys. Chem. B 108, 17886–17892 (2004).ArticleÂ
Google ScholarÂ
Peterson, A. A., Abild-Pedersen, F., Studt, F., Rossmeisl, J. & Nørskov, J. K. How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels. Energy Environ. Sci. 3, 1311–1315 (2010).ArticleÂ
CASÂ
Google ScholarÂ
Poon, J., Batchelor-McAuley, C., Tschulik, K. & Compton, R. G. Single graphene nanoplatelets: capacitance, potential of zero charge and diffusion coefficient. Chem. Sci. 6, 2869–2876 (2015).ArticleÂ
CASÂ
PubMedÂ
PubMed CentralÂ
Google ScholarÂ
Thompson, A. P. et al. LAMMPS—a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comput. Phys. Commun. 271, 108171 (2022).ArticleÂ
CASÂ
Google ScholarÂ
Rappe, A. K., Casewit, C. J., Colwell, K. S., Goddard, W. A. III & Skiff, W. M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 114, 10024–10035 (1992).ArticleÂ
CASÂ
Google ScholarÂ
Boyd, P. G., Moosavi, S. M., Witman, M. & Smit, B. Force-field prediction of materials properties in metal–organic frameworks. J. Phys. Chem. Lett. 8, 357–363 (2017).ArticleÂ
CASÂ
PubMedÂ
Google ScholarÂ
Frisch, M. J. et al. Gaussian 16 Rev. C.01 (Gaussian, 2016).MartÃnez, L., Andrade, R., Birgin, E. G. & MartÃnez, J. M. PACKMOL: a package for building initial configurations for molecular dynamics simulations. J. Comput. Chem. 30, 2157–2164 (2009).ArticleÂ
PubMedÂ
Google ScholarÂ
Berendsen, H. J. C., Grigera, J. R. & Straatsma, T. P. The missing term in effective pair potentials. J. Phys. Chem. 91, 6269–6271 (1987).ArticleÂ
CASÂ
Google ScholarÂ
Wang, Z., Yang, Y., Olmsted, D. L., Asta, M. & Laird, B. B. Evaluation of the constant potential method in simulating electric double-layer capacitors. J. Chem. Phys. 141, 184102 (2014).ArticleÂ
PubMedÂ
Google ScholarÂ
Humphrey, W., Dalke, A. & Schulten, K. VMD: visual molecular dynamics. J. Mol. Graph. 14, 33–38 (1996).ArticleÂ
CASÂ
PubMedÂ
Google ScholarÂ
Liu, J., He, X., Zhang, J. Z. H. & Qi, L.-W. Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory. Chem. Sci. 9, 2065–2073 (2018).ArticleÂ
CASÂ
PubMedÂ
Google ScholarÂ