Journal Articles

Kastlunger*, G; Vijay, S; Chen, X; Sharma, S; Peterson*, A. On the thermodynamic equivalence of grand canonical, infinite‐size, and capacitor‐based models in first‐principle electrochemistry. ChemPhysChem, in press, 2024. DOI


Mortensen*, JJ; Larsen, AH; Kuisma, M; Ivanov, AV; Taghizadeh, A; Peterson, A; Haldar, A; Dohn, AO; Schäfer, C; Jónsson, EÖ; Hermes, ED; Nilsson, FA; Kastlunger, G; Levi, G; Jónsson, H; Häkkinen, H; Fojt, J; Kangsabanik, J; Sødequist, J; Lehtomäki, J; Heske, J; Enkovaara, J; Winther, KT; Dulak, M; Melander, MM; Ovesen, M; Louhivuori, M; Walter, M; Gjerding, M; Lopez-Acevedo, O; Erhart, P; Warmbier, R; Würdemann, R; Kaappa, S; Latini, S; Boland, TM; Bligaard, T; Skovhus, T; Susi, T; Maxson, T; Rossi, T; Chen, X; Schmerwitz, YL; Schiøtz, J; Olsen, T; Jacobsen, KW; Thygesen, KS. GPAW: an open python package for electronic structure calculations. The Journal of Chemical Physics 160:092503, 2024. DOI


Kim, JY; Chae, OB; Kim, G; Peterson, AA; Wu, M; Jung*, H. Long-range uniform deposition of Ag nanoseed on Cu current collector for high-performance lithium metal batteries. Small 2024:2307200, 2024. DOI


Chen, X; Kastlunger, G; Peterson*, AA. Fundamental drivers of electrochemical barriers. Physical Review Letters 131:238003, 2023. DOI


Zeng, C; Sahoo, SJ; Medford, AJ; Peterson*, AA. Phase stability of large-size nanoparticle alloy catalysts at ab initio quality using a nearsighted force-training approach. The Journal of Physical Chemistry C 127:24360–24372, 2023. DOI


Farahvash, A; Agrawal, M; Peterson, AA; Willard*, AP. Modeling surface vibrations and their role in molecular adsorption: a generalized Langevin approach. Journal of Chemical Theory and Computation 19:6452–6460, 2023. DOI


Shuaibi*, M; Hu, Y; Lei, X; Comer, BM; Adams, M; Paras, J; Chen, RQ; Musa, E; Musielewicz, J; Peterson, AA; Medford, AJ; Ulissi, Z. AmpTorch: a python package for scalable fingerprint-based neural network training on multi-element systems with integrated uncertainty quantification. Journal of Open Source Software 8:5035, 2023. DOI


Chen, X; Khatib, ME; Lindgren, P; Willard, A; Medford, AJ; Peterson*, AA. Atomistic learning in the electronically grand-canonical ensemble. npj Computational Materials 9:73, 2023. DOI


Zeng, C; Maark, TA; Peterson*, AA. Strain in catalysis: rationalizing material, adsorbate, and site susceptibilities to biaxial lattice strain. The Journal of Physical Chemistry C 126:20892--20902, 2022. DOI


Pan, Y; Li, D; Sharma, S; Wang, C; Zachman, MJ; Wegener, EC; Kropf, AJ; Kim, YS; Myers, DJ; Peterson, AA; Cullen*, DA; Spendelow*, JS. Ordered CoPt oxygen reduction catalyst with high performance and durability. Chem Catalysis 2:3559--3572, 2022. DOI


Bae, J; Hashemi, J; Yun, D; Kim, DK; Choo, DH; Goldsmith*, CF; Peterson*, AA. Non-oxidative methane conversion by Fe single site catalysts: quantifying temperature limitations imposed by gas-phase pyrolysis. Catalysis Science &\ Technology 12:6903--6919, 2022. DOI


Lindgren, P; Kastlunger*, G; Peterson*, AA. Electrochemistry from the atomic scale, in the electronically grand-canonical ensemble. The Journal of Chemical Physics 157:180902, 2022. DOI


Medford*, AJ; Moses, PG; Jacobsen, KW; Peterson*, AA. A career in catalysis: Jens Kehlet Nørskov. ACS Catalysis 12:9679--9689, 2022. DOI


Kastlunger, G; Lindgren, P; Peterson*, AA. Thermodynamically consistent free energy diagrams with the solvated jellium method. Atomic‐Scale Modelling of Electrochemical Systems301–328, 2021. DOI


Zeng, C; Chen, X; Peterson*, AA. A nearsighted force-training approach to systematically generate training data for the machine learning of large atomic structures. Journal of Chemical Physics 156:064104, 2022. DOI


Rose, C; Medford, AJ; Goldsmith, CF; Vegge, T; Weitz*, JS; Peterson*, AA. Heterogeneity in susceptibility dictates the order of epidemic models. Journal of Theoretical Biology 528:110839, 2021. DOI


Kim, JY; Lindgren, P; Zhang, Y; Kim, SK; Valentin, TM; Jung, H; Peterson*, AA. Sulfur promotes hydrogen evolution on molybdenum carbide catalysts. Materials Advances 2:4867--4875, 2021. DOI


Kleiven, D; Akola, J; Peterson, AA; Vegge*, T; Chang*, JH. Training sets based on uncertainty estimates in the cluster-expansion method. Journal of Physics: Energy 3:034012, 2021. DOI


Li, J; Sharma, S; Wei, K; Chen, Z; Morris, D; Lin, H; Zeng, C; Chi, M; Yin, Z; Muzzio, M; Shen, M; Zhang, P; Peterson*, AA; Sun*, S. Anisotropic strain tuning of l10 ternary nanoparticles for oxygen reduction. Journal of the American Chemical Society 142:19209--19216, 2020. DOI


Ge, A; Kastlunger, G; Meng, J; Lindgren, P; Song, J; Liu, Q; Zaslavsky, A; Lian*, T; Peterson*, AA. On the coupling of electron transfer to proton transfer at electrified interfaces. Journal of the American Chemical Society 142:11829--11834, 2020. DOI


Lindgren, P; Kastlunger, G; Peterson*, AA. A challenge to the $G\sim0$ interpretation of hydrogen evolution. ACS Catalysis 10:121-128, 2020. DOI


Lindgren, P; Kastlunger, G; Peterson*, AA. Scaled and dynamic optimizations of nudged elastic bands. Journal of Chemical Theory and Computation 15:5787-5793, 2019. DOI


Gialampouki, MA; Hashemi, J; Peterson*, AA. The electrochemical mechanisms of solid--electrolyte interphase formation in lithium-based batteries. The Journal of Physical Chemistry C 123:20084-20092, 2019. DOI


Zhang, H; Zhang, Y; Li, Y; Ahn, S; Palmore, GT; Fu, J; Peterson, AA; Sun*, S. Cu nanowire-catalyzed electrochemical reduction of CO or CO2. Nanoscale 11:12075-12079, 2019. DOI


Johnson, B; Guduru, PR; Peterson*, AA. Strain-induced changes to the methanation reaction on thin-film nickel catalysts. Catalysis Science &\ Technology 9:3279-3286, 2019. DOI


Sharma, S; Zeng, C; Peterson*, AA. Face-centered tetragonal (FCT) Fe and Co alloys of Pt as catalysts for the oxygen reduction reaction (ORR): a DFT study. The Journal of Chemical Physics 150:041704, 2019. DOI


Li, J; Sharma, S; Liu, X; Pan, Y; Spendelow, JS; Chi, M; Jia, Y; Zhang, P; Cullen, DA; Xi, Z; Lin, H; Yin, Z; Shen, B; Muzzio, M; Yu, C; Kim, YS; Peterson, AA; More, KL; Zhu, H; Sun*, S. Hard-magnet L10-CoPt nanoparticles advance fuel cell catalysis. Joule 3:124--135, 2019. DOI


Zhang, Y; Khorshidi, A; Kastlunger, G; Peterson*, AA. The potential for machine learning in hybrid QM/MM calculations. The Journal of Chemical Physics 148:241740, 2018. DOI


Kastlunger, G; Lindgren, P; Peterson*, AA. Controlled-potential simulation of elementary electrochemical reactions: proton discharge on metal surfaces. The Journal of Physical Chemistry C 122:12771-12781, 2018. DOI


Kolsbjerg, EL; Peterson, AA; Hammer*, B. Neural-network-enhanced evolutionary algorithm applied to supported metal nanoparticles. Physical Review B 97:195424, 2018. DOI


Kim, SK; Qiu, Y; Zhang, Y; Hurt, R; Peterson*, A. Nanocomposites of transition-metal carbides on reduced graphite oxide as catalysts for the hydrogen evolution reaction. Applied Catalysis B: Environmental 235:36-44, 2018. DOI


Khorshidi, A; Violet, J; Hashemi, J; Peterson*, AA. How strain can break the scaling relations of catalysis. Nature Catalysis 1:263--268, 2018. DOI


Xiao, X; Bergstrom, H; Saenger, R; Johnson, B; Sun, R; Peterson*, A. The role of oxygen vacancies in biomass deoxygenation by reducible zinc/zinc oxide catalysts. Catal. Sci. Technol. 8:1819-1827, 2018. DOI


Yeo*, BS; Peterson*, AA. Electrochemical reduction of carbon dioxide by heterogenous and homogeneous catalysts: experiment and theory. Catalysis Today 288:1, 2017. DOI


Peterson*, AA; Christensen, R; Khorshidi, A. Addressing uncertainty in atomistic machine learning. Phys. Chem. Chem. Phys. 19:10978-10985, 2017. DOI


Wang, Z; Zhang, Y; Liu, M; Peterson, A; Hurt*, RH. Oxidation suppression during hydrothermal phase reversion allows synthesis of monolayer semiconducting MoS2 in stable aqueous suspension. Nanoscale 9:5398-5403, 2017. DOI


Larsen, AH; Mortensen, JJ; Blomqvist, J; Castelli, IE; Christensen, R; Du\lak, M; Friis, J; Groves, MN; Hammer, B; Hargus, C; Hermes, ED; Jennings, PC; Jensen, PB; Kermode, J; Kitchin, JR; Kolsbjerg, EL; Kubal, J; Kaasbjerg, K; Lysgaard, S; Maronsson, JB; Maxson, T; Olsen, T; Pastewka, L; Peterson, A; Rostgaard, C; Schiøtz, J; Schütt, O; Strange, M; Thygesen, KS; Vegge, T; Vilhelmsen, L; Walter, M; Zeng, Z; Jacobsen, KW. The Atomic Simulation Environment---a python library for working with atoms. Journal of Physics: Condensed Matter 29:273002, 2017. DOI


Yan, K; Kim, SK; Khorshidi, A; Guduru*, PR; Peterson*, AA. High elastic strain directly tunes the hydrogen evolution reaction on tungsten carbide. The Journal of Physical Chemistry C 121:6177-6183, 2017. DOI


Deng, Y; Ting, LR; Neo, PH; Zhang, Y; Peterson, AA; Yeo*, BS. Operando Raman spectroscopy of amorphous molybdenum sulfide (MoSx) during the electrochemical hydrogen evolution reaction: identification of sulfur atoms as catalytically active sites for H+ reduction. ACS Catalysis 6:7790-7798, 2016. DOI


Peterson*, AA. Acceleration of saddle-point searches with machine learning. The Journal of Chemical Physics 145:074106, 2016. DOI


Khorshidi, A; Peterson*, AA. Amp: a modular approach to machine learning in atomistic simulations. Computer Physics Communications 207:310-324, 2016. DOI


Jovanov, ZP; Hansen, HA; Varela, AS; Malacrida, P; Peterson, AA; Nørskov, JK; Stephens*, IE; Chorkendorff*, I. Opportunities and challenges in the electrocatalysis of CO2 and CO reduction using bifunctional surfaces: a theoretical and experimental study of Au--Cd alloys. Journal of Catalysis 343:215-231, 2016. DOI


Yan, K; Adit Maark, T; Khorshidi, A; Sethuraman, VA; Peterson*, AA; Guduru*, PR. The influence of elastic strain on catalytic activity in the hydrogen evolution reaction. Angewandte Chemie International Edition 55:6175--6181, 2016. DOI


Hansen, HA; Shi, C; Lausche, AC; Peterson, AA; Nørskov*, JK. Bifunctional alloys for the electroreduction of CO2 and CO. Physical Chemistry Chemical Physics 18:9194--9201, 2016. DOI


Kim, SK; Zhang, Y; Bergstrom, H; Michalsky, R; Peterson*, A. Understanding the low-overpotential production of CH4 from CO2 on Mo2C catalysts. ACS Catalysis 6:2003-2013, 2016. DOI


Ting, LR; Deng, Y; Ma, L; Zhang, Y; Peterson, AA; Yeo*, BS. Catalytic activities of sulfur atoms in amorphous molybdenum sulfide for the electrochemical hydrogen evolution reaction. ACS Catalysis 6:861-867, 2016. DOI


Sethuraman*, VA; Vairavapandian, D; Lafouresse, MC; Adit Maark, T; Karan, N; Sun, S; Bertocci, U; Peterson, AA; Stafford, GR; Guduru*, PR. Role of elastic strain on electrocatalysis of oxygen reduction reaction on Pt. The Journal of Physical Chemistry C 119:19042-19052, 2015. DOI


Michalsky*, R; Avram, AM; Peterson, BA; Pfromm, PH; Peterson, AA. Chemical looping of metal nitride catalysts: low-pressure ammonia synthesis for energy storage. Chem. Sci. 6:3965-3974, 2015. DOI


Peterson*, AA. Optimizing electrocatalyst selectivity for CO2 reduction over H2 evolution. ECS Transactions 66:41-52, 2015. DOI


Li, H; Lausche, AC; Peterson, AA; Hansen, HA; Studt, F; Bligaard*, T. Using microkinetic analysis to search for novel anhydrous formaldehyde production catalysts. Surface Science 641:105 - 111, 2015. DOI


Zhang, Y; Peterson*, AA. Oxygen-induced changes to selectivity-determining steps in electrocatalytic CO2 reduction. Physical Chemistry Chemical Physics 17:4505--4515, 2015. DOI


Michalsky*, R; Botu, V; Hargus, CM; Peterson*, AA; Steinfeld, A. Design principles for metal oxide redox materials for solar-driven isothermal fuel production. Advanced Energy Materials 4:1401082, 2014. DOI


Yang, Y; Adit Maark, T; Peterson, A; Kumar*, S. Elastic strain effects on catalysis of a PdCuSi metallic glass thin film. Physical Chemistry Chemical Physics 17:1746-1754, 2015. DOI


Zhu, W; Zhang, Y; Zhang, H; Lv, H; Li, Q; Michalsky, R; Peterson*, AA; Sun*, S. Active and selective conversion of CO2 to CO on ultrathin Au nanowires. Journal of the American Chemical Society 136:16132-16135, 2014. DOI


Zhang, Y; Sethuraman, V; Michalsky, R; Peterson*, AA. Competition between CO2 reduction and H2 evolution on transition-metal electrocatalysts. ACS Catalysis 4:3742-3748, 2014. DOI


Hargus, C; Michalsky, R; Peterson*, AA. Looped-oxide catalysis: a solar thermal approach to bio-oil deoxygenation. Energy & Environmental Science 7:3122-3134, 2014. DOI


Michalsky, R; Zhang, Y; Medford, AJ; Peterson*, AA. Departures from the adsorption energy scaling relations for metal carbide catalysts. The Journal of Physical Chemistry C 118:13026-13034, 2014. DOI


Michalsky, R; Zhang, Y; Peterson*, AA. Trends in the hydrogen evolution activity of metal carbide catalysts. ACS Catalysis 4:1274-1278, 2014. DOI


Adit Maark, T; Peterson*, AA. Understanding strain and ligand effects in hydrogen evolution over Pd(111) surfaces. The Journal of Physical Chemistry C 118:4275-4281, 2014. DOI


Zhu, W; Michalsky, R; Metin, Ö; Lv, H; Guo, S; Wright, CJ; Sun, X; Peterson*, AA; Sun*, S. Monodisperse Au nanoparticles for selective electrocatalytic reduction of CO2 to CO. Journal of the American Chemical Society 135:16833-16836, 2013. DOI


Peterson*, AA. Global optimization of adsorbate--surface structures while preserving molecular identity. Topics in Catalysis 57:40-53, 2014. DOI


Varley, JB; Hansen, HA; Ammitzbøll, NL; Grabow, LC; Peterson, AA; Rossmeisl, J; Nørskov*, JK. Ni-Fe-S cubanes in CO2 reduction electrocatalysis: A DFT study. ACS Catalysis 3:2640-2643, 2013. DOI


Hansen, HA; Montoya, JH; Zhang, Y; Shi, C; Peterson, AA; Nørskov*, JK. Electroreduction of methanediol on copper. Catalysis Letters 143:631-635, 2013. DOI


Shi, C; O'Grady, CP; Peterson, AA; Hansen, HA; Nørskov*, JK. Modeling CO2 reduction on Pt(111). Phys. Chem. Chem. Phys. 15:7114-7122, 2013. DOI


Dreher, M; Johnson, B; Peterson, AA; Nachtegaal*, M; Wambach, J; Vogel, F. Catalysis in supercritical water: Pathway of the methanation reaction and sulfur poisoning over a Ru/C catalyst during the reforming of biomolecules. Journal of Catalysis 301:38 - 45, 2013. DOI


Montoya, JH; Peterson, AA; Nørskov*, JK. Insights into C-C coupling in CO2 electroreduction on copper electrodes. ChemCatChem 5:737-742, 2013. DOI


Hansen, HA; Varley, JB; Peterson, AA; Nørskov*, JK. Understanding trends in the electrocatalytic activity of metals and enzymes for CO2 reduction to CO. The Journal of Physical Chemistry Letters 4:388-392, 2013. DOI


Peterson, AA; Grabow, LC; Brennan, TP; Shong, B; Ooi, C; Wu, DM; Li, CW; Kushwaha, A; Medford, AJ; Mbuga, F; Li, L; Nørskov*, JK. Finite-size effects in O and CO adsorption for the late transition metals. Topics in Catalysis 55:1276-1282, 2012. DOI


Peterson, AA; Dreher, M; Wambach, J; Nachtegaal, M; Dahl, S; Nørskov, JK; Vogel*, F. Evidence of scrambling over ruthenium-based catalysts in supercritical-water gasification. ChemCatChem 4:1185--1189, 2012. DOI


Peterson, AA; Nørskov*, JK. Activity descriptors for CO2 electroreduction to methane on transition-metal catalysts. The Journal of Physical Chemistry Letters 3:251-258, 2012. DOI


Tang, W; Peterson, AA; Varela, AS; Jovanov, ZP; Bech, L; Durand, WJ; Dahl, S; Nørskov, JK; Chorkendorff*, I. The importance of surface morphology in controlling the selectivity of polycrystalline copper for CO2 electroreduction. Phys. Chem. Chem. Phys. 14:76-81, 2012. DOI


Durand, WJ; Peterson, AA; Studt, F; Abild-Pedersen, F; Nørskov*, JK. Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces. Surface Science 605:1354-1359, 2011. DOI


Fischer, CR; Peterson*, AA; Tester, JW. Production of C3 hydrocarbons from biomass via hydrothermal carboxylate reforming. Industrial & Engineering Chemistry Research 50:4420-4424, 2011. DOI


Peterson, AA; Abild-Pedersen, F; Studt, F; Rossmeisl, J; Nørskov*, JK. How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels. Energy & Environmental Science 3:1311--1315, 2010. DOI


Neltner, B; Peddie, B; Xu, A; Doenlen, W; Durand, K; Yun, DS; Speakman, S; Peterson, A; Belcher*, A. Production of hydrogen using nanocrystalline protein-templated catalysts on M13 phage. ACS Nano 4:3227-3235, 2010. DOI


Peterson, AA; Tester, JW; Vogel*, F. Water-in-water tracer studies of supercritical-water reversing jets using neutron radiography. The Journal of Supercritical Fluids 54:250 - 257, 2010. DOI


Peterson, AA; Lachance, RP; Tester*, JW. Kinetic evidence of the Maillard reaction in hydrothermal biomass processing: Glucose-glycine interactions in high-temperature, high-pressure water. Industrial & Engineering Chemistry Research 49:2107--2117, 2010. DOI


Peterson, AA; Vontobel, P; Vogel*, F; Tester, JW. Normal-phase dynamic imaging of supercritical-water salt precipitation using neutron radiography. The Journal of Supercritical Fluids 49:71 - 78, 2009. DOI


Peterson, AA; Vogel, F; Lachance, RP; Fröling, M; Antal Jr., MJ; Tester*, JW. Thermochemical biofuel production in hydrothermal media: A review of sub- and supercritical water technologies. Energy & Environmental Science 1:32--65, 2008. DOI


Peterson, AA; Vontobel, P; Vogel*, F; Tester, JW. In situ visualization of the performance of a supercritical-water salt separator using neutron radiography. The Journal of Supercritical Fluids 43:490--499, 2008. DOI