Abstract
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Mengting Wang, Yunze Hui, Shirong Guo, Yuhang Qiu, Pengxiang Zhao, Moshan Li, Dan He, Haodong Liu, Sankar Bhattacharya, Baiqian Dai, Jianglong Yu
Abstract
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10.1016/j.jallcom.2025.178827 · doi-reference
Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces
10.1103/physrevlett.99.016105 · doi-reference
Atomistic understanding of Pt-based medium entropy alloys for oxygen reduction electrocatalysis based on first principles
10.1016/j.ijhydene.2022.09.247 · doi-reference
Efficient stochastic generation of special quasirandom structures
10.1016/j.calphad.2013.06.006 · doi-reference
Special quasirandom structures
10.1103/physrevlett.65.353 · doi-reference
Mechanism for one‐pot synthesis of 0D‐2D carbon materials in the bubbles inside molten salts
10.1002/adfm.202202381 · doi-reference
In situ probing electrified interfacial water structures at atomically flat surfaces
10.1038/s41563-019-0356-x · doi-reference
Canonical dynamics: equilibrium phase-space distributions
10.1103/physreva.31.1695 · doi-reference
A unified formulation of the constant temperature molecular dynamics methods
10.1063/1.447334 · doi-reference
Ab initio molecular dynamics. basic theory and advanced methods. By Dominik Marx and Jürg Hutter
10.1002/anie.200904748 · doi-reference
Effect of the damping function in dispersion corrected density functional theory
10.1002/jcc.21759 · doi-reference
Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · doi-reference
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
10.1063/1.2770708 · doi-reference
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
10.1103/physrevb.58.3641 · doi-reference
Mechanistic insights into propene epoxidation with O2–H2O Mixture on Au7/α-Al2O3: a hydroproxyl pathway from ab initio molecular dynamics simulations
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Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles
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10.1016/j.cej.2016.04.066 · doi-reference
Temperature effects on the properties of solid carbon from natural gas pyrolysis in molten tin
10.1007/s42823-024-00716-2 · doi-reference
Catalytic methane pyrolysis with liquid and vapor phase tellurium
10.1021/acscatal.0c00805 · doi-reference
Novel descriptor-driven design of molten alloys for methane pyrolysis
10.1021/acscatal.4c04480 · doi-reference
Insights into reaction mechanisms in liquid metals from density functional theory: CH4 pyrolysis in BiNiX (X = Cu, Al) molten metals as a case study
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Continuous production of graphite nanosheets by bubbling chemical vapor deposition using molten copper
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Catalytic molten metals for the direct conversion of methane to hydrogen and separable carbon
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Catalytic decomposition of methane to produce hydrogen: A review
10.1016/j.jechem.2020.10.049 · doi-reference
Methane pyrolysis as a potential game changer for hydrogen economy: techno-economic assessment and GHG emissions
10.1016/j.ijhydene.2024.04.056 · doi-reference
Dynamic eco-techno-economic analysis of low-carbon hydrogen production from methane
10.1039/d5ya00346f · doi-reference
Methane pyrolysis for hydrogen production: navigating the path to a net zero future
10.1039/d4ee06191h · doi-reference
Growth of diamond in liquid metal at 1 atm pressure
10.1038/s41586-024-07339-7 · doi-reference