当前位置:
X-MOL 学术
›
Electrochim. Acta
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
How can phosphides catalyze CO2 reduction reaction?
Electrochimica Acta ( IF 5.5 ) Pub Date : 2025-01-26 , DOI: 10.1016/j.electacta.2025.145755
Naveed Ashraf, Diego Bitzenhofer Betolaza, Hálfdán Ingi Gunnarsson, Mohammad Iman Khatibi, Atef Iqbal, Younes Abghoui
Electrochimica Acta ( IF 5.5 ) Pub Date : 2025-01-26 , DOI: 10.1016/j.electacta.2025.145755
Naveed Ashraf, Diego Bitzenhofer Betolaza, Hálfdán Ingi Gunnarsson, Mohammad Iman Khatibi, Atef Iqbal, Younes Abghoui
The electrochemical method for converting CO2 into valuable products is one of the promising and novel methods to fight against the massive emission of CO2 from industries and transportation sectors. In this study, we performed density functional theory calculations to investigate the activity and selectivity of transition metal phosphide (TMP) catalysts for the conversion of CO2 into formic acid, methanediol, and methanol. We studied 29 TMPs and only 6 were found promising for the CO2RR application. Free energy diagrams were drawn to obtain onset potentials required for product formation on different catalyst surfaces. The comparison of HER and CO2RR indicated that the formation of the OCHO intermediate was more dominant and suitable for further protonation until the product was formed. Our studies revealed CrP and VP as excellent candidates to produce only formic acid in aqueous form with the onset potential values of -0.25 V and -0.20 V vs RHE, respectively. In addition, TiP was found to be an effective material for forming formic acid, methanediol, and methanol with the onset potential values of -0.43 V, -0.62 V, and -0.62 V, respectively. This study provides fundamental aids for the conversion of CO2 into useful green energy fuels.
中文翻译:
磷化物如何催化 CO2 还原反应?
将 CO 2 转化为有价值产品的电化学方法是对抗工业和运输部门大量排放 CO 2 的有前途的新型方法之一。在本研究中,我们进行了密度泛函理论计算,以研究过渡金属磷化物 (TMP) 催化剂将 CO 2 转化为甲酸、甲二醇和甲醇的活性和选择性。我们研究了 29 个 TMP,发现只有 6 个有希望用于 CO 2 RR 应用。绘制自由能图以获得在不同催化剂表面形成产物所需的起始电位。HER 和 CO 2 RR 的比较表明,OCHO 中间体的形成更占主导地位,适合进一步质子化,直到产物形成。我们的研究表明,CrP 和 VP 是仅以水形式生产甲酸的极好候选者,起始电位值分别为 -0.25 V 和 -0.20 V vs RHE。此外,TiP 是形成甲酸、甲二醇和甲醇的有效材料,起始电位值分别为 -0.43 V、-0.62 V 和 -0.62 V。本研究为将 CO 2 转化为有用的绿色能源燃料提供了基本辅助工具。
更新日期:2025-01-26
中文翻译:
磷化物如何催化 CO2 还原反应?
将 CO 2 转化为有价值产品的电化学方法是对抗工业和运输部门大量排放 CO 2 的有前途的新型方法之一。在本研究中,我们进行了密度泛函理论计算,以研究过渡金属磷化物 (TMP) 催化剂将 CO 2 转化为甲酸、甲二醇和甲醇的活性和选择性。我们研究了 29 个 TMP,发现只有 6 个有希望用于 CO 2 RR 应用。绘制自由能图以获得在不同催化剂表面形成产物所需的起始电位。HER 和 CO 2 RR 的比较表明,OCHO 中间体的形成更占主导地位,适合进一步质子化,直到产物形成。我们的研究表明,CrP 和 VP 是仅以水形式生产甲酸的极好候选者,起始电位值分别为 -0.25 V 和 -0.20 V vs RHE。此外,TiP 是形成甲酸、甲二醇和甲醇的有效材料,起始电位值分别为 -0.43 V、-0.62 V 和 -0.62 V。本研究为将 CO 2 转化为有用的绿色能源燃料提供了基本辅助工具。