Atomic understanding of the strain-induced electrocatalysis from DFT calculation: progress and perspective.

Catalyst activity affects the reaction rate, and an increasing number of studies have shown that strain can significantly increase the electrocatalytic activity. Catalysts such as alloys and core-shell structures can modulate their properties through strain effects. Reasonable simulation techniques can be used to predict and design the catalytic performance based on understanding the strain action mechanism. Therefore, the methodological flow of theoretical simulations is summarised in this review. The mechanism underlying the strain-adsorption-reaction relationship is discussed using density functional theory (DFT) calculations. An introduction to DFT is given first, followed by a quick rundown of the strain classification and application. Typical electrocatalytic reactions, namely, the hydrogen and oxygen evolution reactions and oxygen reduction reaction, are taken as examples. After briefly explaining these reactions, the relevant studies on simulating the strain to tune the catalyst performance are covered. The simulation methods are summarised and analysed to observe the effects of strain on electrocatalytic properties. Finally, a summary of the issues with simulated strain-assisted design and a discussion on the perspectives and forecasts for the future design of effective catalysts are provided.

Controlling Nutritional Status (CONUT) Score is Associated with Overall Survival in Patients with Hepatocellular Carcinoma Treated with Conventional Transcatheter Arterial Chemoembolization: A Propensity Score Matched Analysis.

PURPOSE: This study aims to evaluate the prognostic value of controlling nutritional status (CONUT) score in determining the prognosis of patients with hepatocellular carcinoma (HCC) treated with conventional transcatheter arterial chemoembolization (cTACE). METHODS: This study retrospectively analyzed 936 patients who underwent cTACE for HCC between January 2012 and December 2018, and divided them into two groups based on their CONUT score. To balance the bias in baseline characteristics, propensity score matched (PSM) analysis was conducted. The Kaplan-Meier method was used to establish a cumulative survival curve, and the log-rank test was employed to determine differences in overall survival (OS) and progression-free survival (PFS) among the CONUT score groups. Furthermore, the Cox proportional hazard model was employed to assess the correlation between CONUT score and OS and PFS, whereby hazard ratios (HRs) and 95% confidence intervals (95% CIs) were computed. RESULTS: Before PSM, the median OS for the low (≤ 3) and high (≥ 4) CONUT group (558 vs. 378 patients) was 21.7 and 15.6 months, respectively, and the median PFS was 5.7 and 5 months. Following PSM, both the low and high CONUT score groups comprised 142 patients. The low CONUT score group exhibited a significantly longer OS compared to the high CONUT score group, as determined by the log-rank test (median OS 22.2 vs. 17.0 months, P = 0.014). No significant association was observed between CONUT group and PFS (median PFS 6.4 vs. 4.7 months, log-rank test, P = 0.121). Cox proportional hazard regression analysis revealed that a CONUT score of ≥ 4 was an independent risk factor for OS in patients with HCC who underwent cTACE (HR = 1.361; 95% CI: 1.047-1.771; P = 0.022). These findings were consistent across most subgroup analyses. CONCLUSION: A high CONUT score has been found to be a prognostic factor for poorer OS in patients with HCC who underwent cTACE. LEVEL OF EVIDENCE: Level 3, Non-randomized controlled cohort.

Spectrophotometric determination of tiopronin using its catalytic reaction between sodium 1,2-naphthoquinone-4-sulfonate and hydroxyl ion.

A novel and simple spectrophotometric method for the determination of tiopronin with sodium 1,2-naphthoquinone-4-sulfonate (NQS) is established in this paper. The detailed mechanism is proposed and discussed. It is based on the fact that tiopronin can catalyze the reaction between sodium 1,2-naphthoquinone-4-sulfonate and hydroxyl ion to form 2-hydroxy-1,4-naphthoquinone in a buffer solution of pH 13.00 at the maximal absorption wavelength of 445 nm. When tetradecyl benzyl dimethyl ammonium chloride (Zeph) is added to the solution, the sensitivity of the reaction is improved. Beer's law is obeyed in a range of 0.39 - 15.67 microg mL(-1). The equation of linear regression is A = 0.11749 + 0.05914C (microg mL(-1)), with a linear correlation coefficient of 0.9973. The detection limit is 0.2 microg mL(-1), RSD is 0.88% and the recovery rate is in the range of 96.6 - 103.9%. Furthermore, the method has been validated and successfully applied to the determination of tiopronin in pharmaceutical samples.

Catalysis reaction between sodium 1,2-naphthoquinone-4-sulfonate and hydroxyl ion using captopril as catalyzer and determination of captopril.

A novel and simple spectrophotometric method for the determination of Captopril with sodium 1,2-naphthoquinone-4-sulfonate is established in this paper. The detailed reaction mechanism is proposed and discussed. It is based on the fact that captopril can catalyze the reaction between sodium 1,2-naphthoquinone-4-sulfonate and hydroxyl ion to form 2-hydroxy-1,4-naphthoquinone in buffer solution of pH 13.00. Beer's law is obeyed in a range of 0.64-80 mugmL(-1) at the maximal absorption wavelength of 442 nm. The equation of linear regression is A=0.05815+0.00589C (mugmL(-1)), with a linear regression correlation coefficient of 0.9981. The detection limit is 0.3 mugmL(-1), R.S.D. is 0.77% and the recovery rate is in range of 96.0-103.8%. Furthermore, the method has been validated and successfully applied to the determination of captopril in pharmaceutical samples.