J. Zhang

We present two recent applications of lattice-gas modeling techniques to electrochemical adsorption on catalytically active metal substrates: urea on Pt(100) and (bi)sulfate on Rh(111). Both systems involve the specific adsorption of small molecules or ions on single-crystal electrodes, and they are characterized by a particularly good fit between the adsorbate geometry and the substrate structure. The close geometric fit facilitates the formation of ordered submonolayer adsorbate phases in a range of electrode potential positive of the range in which an adsorbed monolayer of hydrogen is stable. In both systems the ordered-phase region is separated from the adsorbed-hydrogen region by a phase transition, signalled in cyclic voltammograms by a sharp current peak. Based on data from in situ radiochemical surface concentration measurements, cyclic voltammetry, and scanning tunneling microscopy, and ex situ Auger electron spectroscopy and low-energy electron diffraction, we have developed specific lattice-gas models for the two systems. These models were studied by group-theoretical ground-state calculations and numerical Monte Carlo simulations, and effective lattice-gas interaction parameters were determined so as to provide agreement with the experimental results.

Abstract Predicting carbon prices is crucial for the growth of China's carbon trading industry. This paper proposes a residual correction model that considers multiple influencing factors. First, the best historical data and main external factors input by the model are determined by using the partial autocorrelation function and Spearman correlation analysis, and the carbon price forecasting index system is constructed. Second, the whale optimization algorithm (WOA) is utilized to determine the optimal parameters of the extreme gradient boosting (XGBoost), and the WOA‐XGBoost model is built to perform preliminary carbon price forecasts and obtain the residual series. Finally, the carbon price residual series undergoes decomposition into multiple components utilizing the complete ensemble empirical mode decomposition for subsequent forecasting and the aggregation of outcomes. Experiments are conducted to predict two carbon trading markets in Hubei and Guangzhou, and a feature importance analysis is performed. The results indicate that the proposed hybrid model consistently outperforms the comparative models in terms of prediction accuracy. Furthermore, it is revealed that historical carbon prices and European Union carbon prices are the key factors influencing the prediction of carbon market prices.

The theory of statistical-mechanical lattice-gas modeling of adsorption is reviewed and shown to be applicable to a range of electrochemical problems dominated by effective, lateral adsorbate-adsorbate interactions. A general strategy for applying the method to specific systems is outlined, which includes microscopic model formulation, calculation of zero-temperature phase diagrams, numerical calculation of thermodynamic and structural quantities at non-zero temperatures, and estimation of effective, lateral interaction energies that cannot be obtained by first-principles methods. Phenomena that are discussed include poisoning and enhanced adsorption, and illustrative applications to specific systems are reviewed. Particular problems considered are: the poisoning by sulfur of hydrogen adsorption on platinum(111), the electrochemical adsorption of naphthalene on polycrystalline copper and of urea on single-crystal platinum(100), and the underpotential deposition of copper on single-crystal gold(111).

The theory of statistical-mechanical lattice-gas modeling of adsorption is reviewed and shown to be applicable to a range of electrochemical problems dominated by effective, lateral adsorbate--adsorbate interactions. A general strategy for applying the method to specific systems is outlined, which includes microscopic model formulation, calculation of zero-temperature phase diagrams, numerical calculation of thermodynamical and structural quantities at nonzero temperatures, and estimation of effective, lateral interaction energies that cannot be obtained by first-principles methods. Phenomena that are discussed include poisoning and enhanced adsorption, and illustrative applications to specific systems are reviewed. Particular problems considered are: the poisoning by sulfur of hydrogen adsorption on platinum (111), the electrochemical adsorption of naphthalene on polycrystalline copper and of urea on single-crystal platinum (100), and the underpotential deposition of copper on single-crystal gold (111).